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114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 142], "1000000000000": 13, "z": 13, "1000": [13, 41, 77], "001": 13, "mu": [13, 31, 136, 139], "09": [13, 14], "10025": 14, "10026": 14, "04": 14, "10031": 14, "10038": 14, "10405": 14, "10545": 14, "1066": 14, "02": 14, "1070": 14, "1076": 14, "00": 14, "1111": 14, "123": 14, "13025": 14, "13450": 14, "13455": 14, "01": 14, "13465": 14, "13478": 14, "13536": 14, "13537": 14, "03": 14, "13550": 14, "13569": 14, "13637": 14, "13768": 14, "13769": 14, "13770": 14, "13777": 14, "13780": 14, "13818": 14, "13986": 14, "143": 14, "1449": 14, "1455": 14, "1482": 14, "14940": 14, "1495": 14, "1517": 14, "15586": 14, "156": 14, "15930": 14, "1630": 14, "1632": 14, "1664": 14, "16921": 14, "17178": 14, "1735": 14, "1849": 14, "18820": 14, "2003": 14, "2031": 14, "2036": 14, "20427": 14, "2206": 14, "2210": 14, "2314": 14, "2404": 14, "25604": 14, "2614": 14, "26395": 14, 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"area": [15, 16, 50, 77, 85, 102, 113], "temp": [15, 20, 23, 26, 27, 28], "energi": [15, 16, 19, 20, 21, 22, 26, 29, 34, 35, 36, 37, 38, 39, 40, 41, 45, 46, 52, 70, 76, 93, 95, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 139, 144], "amount": [15, 16, 58], "particl": [15, 44], "cm2": [15, 16, 94, 104, 107, 116, 120], "dai": [15, 16, 79], "time": [15, 16, 59, 85, 93, 102, 108, 143], "ft": [15, 16], "ft2": [15, 16], "ft3": [15, 16], "hr": [15, 16], "inch2": [15, 16], "inch3": [15, 16], "km": [15, 16], "km2": [15, 16], "lb": [15, 16], "m2": [15, 16, 25, 31, 125, 136], "mile": [15, 16], "min": [15, 16, 52, 107, 116, 120], "molec": [15, 16, 93, 103, 104, 105, 107, 108, 116, 120], "ms": [15, 16], "nm": [15, 16], "ns": [15, 16], "ps": [15, 16], "num": 16, "none": [16, 34, 36, 37, 38, 39, 40, 41, 48, 49, 50, 51, 52, 53, 55, 79, 83, 84, 85, 87, 90, 91, 92, 95, 100, 101, 102, 103, 104, 105, 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"convers": [16, 138, 140, 144], "factor": [16, 35, 52, 95, 107, 113, 116, 117, 118, 120, 121, 143, 144], "current": [16, 77, 85, 90, 92, 102, 103, 104, 105, 108, 130, 144], "you": [16, 34, 54, 77, 79, 95, 107, 116, 117, 118, 120, 121, 125, 126, 130, 131, 139, 141, 142, 144, 146], "would": [16, 34, 79, 110, 113, 122, 126, 131, 139, 141, 142, 144], "like": [16, 33, 34, 35, 54, 79, 85, 102, 113, 122, 126, 131, 132, 138, 139, 142, 143, 144], "conversion_num": 16, "valueerror": [16, 79, 95, 107, 110, 116, 117, 118, 120, 121], "consist": [16, 79, 113, 143], "picosecond": 16, "nanosecond": 16, "millisecond": 16, "minut": 16, "hour": 16, "yr": 16, "year": 16, "nanomet": 16, "anstrom": 16, "kilomet": 16, "foot": 16, "feet": 16, "millilmet": 16, "debye_temperatur": [17, 18, 133], "deby": [17, 18, 133], "einstein": [17, 18, 134], "einstein_temperatur": [17, 18, 134], "frequenc": [19, 22, 23, 24, 27, 30, 54, 65, 69, 71, 88, 135, 136, 144], "freq": [19, 22, 23, 24, 27, 30], "hz": [19, 22, 23, 24, 27, 30], "wavenumb": [21, 24, 28, 29, 30, 31, 32, 130, 135, 136, 144], "inertia": [25, 31, 109, 136, 144], "moment": [25, 31, 136], "rotat": [25, 28, 64, 74, 75, 129, 131, 140, 144], "rot_temperatur": [25, 54, 65, 129, 130], "vibrat": [28, 65, 68, 69, 88, 131, 134, 135, 136, 140, 144], "correspond": [29, 32, 36, 37, 39, 40, 41, 56, 73, 80, 83, 97, 100, 113, 137], "predict": [33, 46], "thermodynam": [33, 34, 36, 37, 38, 39, 41, 45, 46, 48, 66, 95, 107, 109, 111, 116, 117, 118, 120, 121, 123, 126, 127, 128, 129, 132, 133, 134, 135, 136, 138, 139, 140, 143, 144], "properti": [33, 34, 36, 37, 41, 48, 90, 91, 92, 95, 103, 104, 105, 107, 110, 111, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 130, 135, 136, 138, 139, 144], "speci": [33, 34, 36, 37, 39, 40, 41, 45, 47, 48, 51, 52, 53, 80, 82, 83, 84, 85, 87, 90, 91, 92, 94, 95, 97, 99, 100, 101, 102, 103, 104, 105, 107, 109, 110, 111, 113, 115, 116, 117, 118, 120, 121, 122, 124, 125, 130, 131, 137, 138, 143, 144], "us": [33, 34, 36, 37, 38, 39, 40, 41, 42, 45, 47, 49, 51, 52, 54, 55, 61, 62, 77, 79, 83, 84, 85, 86, 87, 89, 90, 91, 92, 93, 95, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 129, 131, 132, 134, 135, 136, 137, 138, 139, 142, 143, 144, 145, 146, 147], "simpl": [33, 77, 115], "polynomi": [33, 34, 36, 37, 38, 41, 45, 48, 86, 138, 144], "These": [33, 111, 113, 119, 139], "evalu": [33, 37, 49, 95, 107, 113, 116, 117, 118, 120, 121, 122, 130, 137, 144], "more": [33, 129, 138, 139, 141, 144], "quickli": 33, "than": [33, 54, 88, 141, 143, 144], "statist": [33, 34, 36, 37, 38, 39, 41, 109, 123, 129, 131, 132, 133, 134, 135, 140, 144], "mechan": [33, 34, 36, 41, 51, 131, 143, 144], "equat": [33, 43, 44, 113, 122, 123, 124, 125, 129, 132, 133, 134, 135, 136, 139, 140, 143, 144], "tend": 33, "kinet": [33, 90, 91, 103, 104, 138, 139, 140, 142, 146], "softwar": [33, 119, 142, 146], "when": [33, 35, 47, 52, 85, 90, 95, 102, 103, 107, 110, 113, 116, 117, 118, 120, 121, 123, 131, 142, 144, 146], "fit": [33, 34, 36, 37, 41, 131, 139, 144], "relationship": [33, 34, 36, 37, 38, 39, 41, 106, 107, 109, 114, 115, 116, 119, 120, 124, 125, 138, 144], "mind": 33, "result": [33, 37, 77, 85, 102, 130], "have": [33, 34, 36, 37, 40, 41, 53, 77, 78, 79, 85, 95, 102, 106, 107, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 130, 131, 137, 139, 141, 142, 143, 144, 146], "same": [33, 95, 107, 110, 112, 113, 116, 117, 118, 120, 121, 122, 130, 131, 141], "state": [33, 43, 44, 77, 85, 95, 102, 106, 107, 113, 114, 115, 116, 117, 118, 120, 121, 122, 130, 140, 141, 144], "origin": [33, 34, 36, 37, 38, 39, 41, 109, 139, 144], "data": [33, 36, 37, 39, 40, 41, 45, 47, 54, 77, 79, 83, 89, 100, 112, 113, 126, 139, 140, 144], "databas": [33, 139, 144], "nist": 33, "chemistri": 33, "webbook": 33, "burcat": 33, "pure": [33, 52, 143], "natur": 33, "enthalpi": [33, 34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 119, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 139, 143, 144], "format": [33, 36, 37, 38, 40, 41, 45, 48, 49, 50, 52, 53, 61, 62, 77, 79, 84, 85, 86, 87, 89, 90, 92, 93, 95, 101, 102, 103, 104, 105, 106, 107, 108, 110, 113, 114, 116, 117, 118, 119, 120, 121, 122, 131, 138, 139, 142, 143, 144], "howev": 33, "from": [33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 47, 48, 54, 56, 60, 70, 71, 72, 73, 74, 75, 76, 77, 79, 88, 90, 91, 92, 94, 95, 103, 104, 106, 107, 109, 110, 111, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 144, 146], "dft": [33, 39, 40, 123, 138, 139, 143], "base": [33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 79, 90, 91, 92, 93, 94, 95, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 139, 140], "mai": [33, 96, 118, 125, 130, 138, 141, 142, 143, 144, 146], "differ": [33, 77, 95, 103, 105, 107, 108, 113, 116, 117, 118, 120, 121, 122, 139, 143, 144], "see": [33, 34, 35, 36, 37, 38, 39, 40, 41, 66, 85, 95, 102, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 139, 141], "inform": [33, 41, 53, 85, 102, 109], "bridg": 33, "gap": 33, "ab": [33, 138, 139], "initio": [33, 138, 139], "code": [33, 138, 139, 140, 141, 144, 146], "miscellan": [33, 144], "associ": [33, 91, 104, 106, 114, 130, 144], "locat": [33, 54, 55, 118, 141], "here": [33, 103, 105, 108, 141, 142, 145, 146, 147, 148], "class": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 57, 63, 64, 66, 67, 68, 78, 79, 90, 91, 92, 93, 94, 95, 103, 104, 105, 106, 107, 108, 109, 110, 111, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 140, 144], "phase": [34, 35, 44, 49, 51, 52, 53, 77, 80, 81, 82, 83, 84, 85, 95, 97, 98, 99, 100, 101, 102, 107, 113, 116, 117, 118, 119, 120, 121, 124, 125, 140, 144], "model": [34, 36, 37, 38, 39, 41, 45, 57, 63, 64, 66, 67, 68, 77, 85, 90, 91, 92, 102, 104, 109, 110, 113, 118, 119, 122, 131, 133, 134, 137, 138, 140, 144, 146], "misc_model": [34, 77, 106, 114, 115, 131, 144], "smile": [34, 77, 131, 144], "note": [34, 35, 54, 59, 77, 85, 87, 90, 91, 92, 95, 96, 102, 103, 104, 105, 107, 115, 116, 117, 118, 120, 121, 124, 125, 126, 131, 140, 141, 146], "add_gas_p_adj": [34, 35, 144], "kwarg": [34, 35, 36, 37, 38, 39, 40, 41, 51, 52, 54, 89, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137], "_modelbas": [34, 35, 40, 90, 91, 92, 104, 110, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "parent": [34, 91, 122, 140], "hold": [34, 40], "surfac": [34, 49, 51, 52, 85, 102, 106, 107, 113, 114, 116, 120, 124, 125, 143, 144], "composit": [34, 36, 37, 40, 41, 45, 46, 47, 95, 107, 115, 116, 117, 118, 120, 121, 131, 143, 144], "dictionari": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 47, 49, 53, 54, 56, 77, 78, 79, 80, 81, 82, 83, 85, 86, 90, 91, 93, 94, 95, 97, 98, 99, 100, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 138, 144], "stoichiometr": [34, 36, 37, 41, 47, 49, 52, 59, 92, 95, 105, 107, 115, 116, 117, 118, 120, 121, 125, 131], "formula": [34, 36, 37, 40, 41, 47, 54, 58, 59, 115, 131], "ch3oh": [34, 36, 37, 41, 59, 115, 131], "repres": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 85, 88, 90, 92, 93, 94, 95, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 143, 144], "object": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 47, 48, 49, 51, 52, 53, 54, 55, 61, 62, 77, 78, 79, 80, 81, 82, 83, 84, 85, 89, 90, 91, 92, 93, 94, 95, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137, 138, 140, 144], "which": [34, 79, 123, 141], "wa": [34, 139, 141, 144, 146], "should": [34, 40, 41, 49, 53, 54, 56, 58, 60, 77, 78, 79, 84, 85, 87, 88, 95, 101, 102, 107, 110, 112, 113, 116, 117, 118, 120, 121, 122, 130, 141, 144], "follow": [34, 36, 40, 41, 54, 95, 107, 116, 117, 118, 120, 121, 125, 130, 131, 141, 142], "method": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 49, 52, 77, 79, 80, 81, 82, 83, 84, 90, 91, 92, 93, 94, 95, 97, 98, 99, 100, 101, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 141, 143, 144], "get_cpor": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "get_hort": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 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137, 138, 144, 148], "represent": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 79, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "ani": [34, 36, 37, 41, 78, 85, 90, 95, 102, 104, 107, 113, 116, 117, 118, 120, 121, 122, 126, 128, 131, 137, 138, 141, 144], "addit": [34, 84, 87, 91, 95, 101, 117, 119, 121, 126, 131, 144], "detail": [34, 126, 129, 131, 139], "includ": [34, 35, 36, 37, 41, 45, 49, 54, 83, 84, 85, 87, 88, 95, 100, 101, 102, 107, 113, 116, 117, 118, 120, 121, 122, 126, 131, 135, 144], "comput": [34, 36, 37, 41, 45, 131, 138, 139, 142, 143, 144], "up": [34, 85, 102, 131, 144, 146], "automat": [34, 35, 84, 101, 110, 118, 144], "assign": [34, 35, 36, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 84, 88, 101, 110, 144], "gaspressureadj": [34, 77, 144], "__init__": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 79, 90, 91, 92, 93, 94, 95, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "compare_cpor": [34, 36, 37, 38, 39, 41, 109], "compar": [34, 36, 37, 38, 39, 41, 79, 109], "dimensionless": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "heat": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 139], "capac": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 139], "numpi": [34, 35, 36, 37, 38, 39, 40, 41, 45, 77, 109, 113, 130, 131, 137, 139], "ndarrai": [34, 35, 36, 37, 38, 39, 40, 41, 45, 77, 109, 113, 124, 131], "calcul": [34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 49, 52, 95, 103, 104, 105, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 143, 144], "cpor": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 126, 127, 131, 133, 144], "gener": [34, 36, 37, 38, 39, 41, 56, 60, 84, 85, 101, 102, 107, 109, 113, 116, 120, 122, 131, 137, 138, 139, 144], "self": [34, 36, 37, 38, 39, 41, 77, 79, 109, 110, 135, 136], "t_low": [34, 36, 37, 38, 39, 41, 77, 109], "t_high": [34, 36, 37, 38, 39, 41, 77, 109], "cpor_model": [34, 36, 37, 38, 39, 41, 109], "cpor_empir": [34, 36, 37, 38, 39, 41, 109], "compare_gort": [34, 36, 37, 38, 39, 41, 109], "gibb": [34, 35, 36, 37, 38, 39, 40, 41, 45, 46, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 139, 144], "compare_hort": [34, 36, 37, 38, 39, 41, 109], "compare_sor": [34, 36, 37, 38, 39, 41, 109], "entropi": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 139, 144], "classmethod": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 77, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "from_dict": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 77, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "json_obj": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 77, 78, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "recreat": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "json": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 138, 140, 144], "get_cp": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "constant": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 138, 140, 144], "string": [34, 35, 36, 37, 38, 39, 40, 41, 45, 47, 49, 50, 51, 52, 53, 54, 55, 58, 77, 79, 80, 81, 82, 85, 87, 90, 92, 93, 95, 97, 98, 99, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 138, 144], "accept": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 84, 94, 95, 101, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 144], "keyword": [34, 35, 36, 37, 38, 39, 40, 41, 52, 54, 83, 89, 95, 100, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 132, 133, 134, 135, 136, 137], "argument": [34, 35, 36, 37, 38, 39, 40, 41, 52, 54, 83, 85, 89, 95, 100, 102, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137, 144], "need": [34, 35, 36, 37, 38, 39, 40, 41, 52, 87, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 132, 133, 134, 135, 136], "cp": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "get_cv": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "get_cvor": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "cv": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "cvor": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 126, 127, 131, 133], "get_f": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "helmholtz": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "omit": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "get_fort": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "hemholtz": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 132, 133, 134, 135, 136], "get_uort": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "fort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_g": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137], "free": [34, 35, 36, 37, 38, 39, 40, 41, 45, 46, 109, 113, 123, 127, 144], "gort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_h": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 113, 114, 115, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137], "hort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 113, 114, 115, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 144], "sor": [34, 35, 36, 37, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_u": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "intern": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "uort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_q": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "partit": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 144], "coeffici": [34, 35, 36, 37, 38, 39, 40, 41, 47, 52, 61, 62, 84, 95, 101, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 127, 144], "q": [34, 35, 36, 37, 38, 39, 40, 41, 50, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 129, 130, 131, 133, 134, 135, 144], "plot_empir": [34, 36, 37, 38, 39, 41, 109], "cp_unit": [34, 36, 37, 38, 39, 41, 109], "h_unit": [34, 36, 37, 38, 39, 41, 109], "s_unit": [34, 36, 37, 38, 39, 41, 109], "g_unit": [34, 36, 37, 38, 39, 41, 109, 113], "plot": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137, 138, 139, 144], "profil": [34, 36, 37, 38, 39, 41, 109], "lower": [34, 36, 37, 38, 39, 41, 109, 144], "attribut": [34, 36, 37, 38, 39, 40, 41, 45, 47, 77, 79, 85, 86, 87, 90, 91, 92, 95, 102, 103, 104, 105, 106, 107, 109, 113, 114, 116, 117, 118, 120, 121, 122, 123, 124, 125, 130, 131, 135, 136, 144], "upper": [34, 36, 37, 38, 39, 41, 109], "figur": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137], "matplotlib": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137, 139], "ax": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137], "tupl": [34, 36, 37, 38, 39, 40, 41, 77, 79, 86, 109, 113, 122, 137, 144], "axi": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137], "plot_statmech": [34, 36, 37, 38, 39, 41, 109], "use_refer": [34, 36, 37, 38, 39, 41, 109, 131], "plot_statmech_and_empir": [34, 36, 37, 38, 39, 41, 109], "to_dict": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 77, 79, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "datatyp": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 144], "obj_dict": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "effect": [35, 110, 140, 144], "thi": [35, 47, 51, 77, 78, 79, 85, 86, 90, 95, 96, 102, 103, 104, 105, 107, 108, 110, 113, 116, 117, 118, 120, 121, 122, 123, 125, 130, 131, 135, 136, 137, 138, 139, 141, 143, 144, 146], "adjust": [35, 36, 39, 40, 41, 131, 138], "onli": [35, 36, 37, 41, 49, 51, 54, 79, 88, 95, 107, 116, 117, 118, 120, 121, 129, 131, 141, 144, 146], "valid": [35, 55], "nasa": [35, 41, 45, 48, 51, 53, 54, 61, 62, 77, 83, 84, 86, 87, 100, 101, 109, 111, 138, 140, 144], "nasa9": [35, 38, 83, 84, 100, 101, 111, 144], "shomat": [35, 77, 83, 84, 100, 101, 111, 138, 140, 144], "been": [35, 106, 114, 115], "ad": [35, 119, 143, 144], "unless": 35, "obj": [35, 40, 43, 44, 78, 85, 89, 94, 102, 106, 114, 115, 123, 126, 127, 128, 129, 132, 133, 134, 137], "dimesionless": 35, "frac": [35, 36, 37, 41, 44, 95, 107, 116, 117, 118, 120, 121, 123, 124, 125, 129, 130, 132, 133, 134, 135, 136], "ln": [35, 36, 37, 41, 133, 134, 135], "bigg": [35, 41, 44, 118, 123, 129, 132, 133, 134, 135, 136], "p_0": 35, "p0": 35, "t_mid": [36, 37, 144], "a_low": [36, 54, 62], "a_high": [36, 54, 61], "cat_sit": 36, "n_site": [36, 37, 41, 77, 144], "empiricalbas": [36, 37, 38, 39, 41, 80, 82, 85, 97, 99, 102, 109, 110, 144], "store": [36, 37, 38, 41, 109, 130, 132], "inherit": [36, 37, 38, 41, 90, 92, 104, 106, 107, 109, 113, 114, 115, 116, 120, 130], "form": [36, 41, 77, 85, 95, 102, 107, 116, 117, 118, 120, 121], "a_": [36, 37], "rt": [36, 37, 41, 44, 95, 107, 116, 117, 118, 120, 121, 123, 129, 130, 132, 133, 134, 135, 136], "bound": [36, 37, 38, 41], "middl": 36, "high": [36, 37, 38, 41, 142], "catalyst": [36, 50, 85, 94, 102, 138], "site": [36, 94, 95, 104, 107, 116, 117, 120, 121, 138], "adsorpt": [36, 49, 52, 84, 95, 101, 107, 116, 117, 120, 121, 144], "chemkin": [36, 86, 87, 95, 117, 121, 140, 144], "input": [36, 37, 48, 84, 85, 86, 95, 101, 102, 117, 121, 125, 129, 131, 138, 139, 140, 144], "output": [36, 79, 85, 86, 87, 95, 102, 107, 113, 116, 117, 118, 120, 121, 122, 131, 138, 139, 140, 141], "catsit": 36, "occupi": [36, 144], "int": [36, 37, 41, 54, 58, 73, 74, 79, 85, 89, 90, 92, 93, 95, 102, 103, 104, 105, 107, 108, 113, 116, 117, 118, 120, 121, 122, 130, 132, 136, 137], "from_data": [36, 37, 41], "t_ref": [36, 37, 39, 40, 41, 144], "hort_ref": [36, 37, 39, 40, 41], "sor_ref": [36, 37, 41], "iter": [36, 37, 79, 113, 137], "guess": [36, 37, 47, 54, 129], "find": [36, 37, 53, 54, 61, 62, 139, 143, 146], "best": [36, 37, 139, 146], "each": [36, 37, 40, 45, 48, 49, 53, 79, 83, 85, 87, 100, 102, 113, 122, 130, 131, 138, 143], "rang": [36, 37, 90, 103, 139], "screen": [36, 37], "6th": [36, 37], "lowest": [36, 37], "highest": [36, 37], "term": [36, 37, 41, 135], "from_model": [36, 37, 41, 144], "n_t": [36, 37, 41], "pass": [36, 37, 41, 47, 79, 85, 89, 95, 102, 107, 116, 117, 118, 120, 121, 130, 131, 137, 144], "must": [36, 37, 41, 45, 77, 78, 79, 87, 115, 126, 144], "contain": [36, 37, 41, 45, 47, 48, 52, 58, 77, 79, 106, 114, 118, 122, 131, 137, 138, 144], "limit": [36, 37, 41, 136], "temeratur": [36, 37, 41], "higher": [36, 37, 41, 113, 122], "point": [36, 41, 50, 53, 70, 76, 95, 107, 113, 116, 117, 118, 120, 121, 122, 129, 131, 133, 134, 135, 136, 144], "init": [36, 37, 41], "from_statmech": [36, 41, 144], "statmech_model": [36, 41, 54], "deprec": [36, 41, 144], "version": [36, 41, 79, 96, 140, 146], "pleas": [36, 41, 96, 139, 142, 146], "instead": [36, 41, 85, 95, 102, 106, 107, 114, 115, 116, 117, 118, 120, 121, 144], "statmech": [36, 41, 45, 47, 66, 77, 111, 138, 140, 144], "raise_error": [36, 37, 41, 118, 131, 144], "raise_warn": [36, 37, 41, 118, 131, 144], "error": [36, 37, 41, 118, 131, 144], "mode": [36, 37, 41, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 135, 136, 138, 144], "do": [36, 37, 41, 85, 102, 130, 131, 139, 144, 146], "quantiti": [36, 37, 41, 49, 84, 85, 93, 95, 101, 102, 103, 104, 105, 107, 108, 110, 113, 116, 117, 118, 120, 121, 122, 128, 130, 131, 132, 144], "interest": [36, 37, 41, 95, 107, 116, 117, 118, 120, 121, 125, 131, 141, 146], "relev": [36, 37, 41, 44, 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"api\\kinetic_models\\zacros\\pmutt.empirical.zacros.Zacros.rst", "api\\mixture\\cov\\pmutt.mixture.cov.PiecewiseCovEffect.rst", "api\\mixture\\mixture.rst", "api\\phase_diagram\\phase_diagram.rst", "api\\phase_diagram\\phase_diagram\\pmutt.reaction.phasediagram.PhaseDiagram.rst", "api\\reactions\\bep\\pmutt.omkm.reaction.BEP.rst", "api\\reactions\\bep\\pmutt.reaction.bep.BEP.rst", "api\\reactions\\reaction\\pmutt.omkm.reaction.SurfaceReaction.rst", "api\\reactions\\reaction\\pmutt.reaction.ChemkinReaction.rst", "api\\reactions\\reaction\\pmutt.reaction.Reaction.rst", "api\\reactions\\reactions.rst", "api\\reactions\\reactions\\pmutt.omkm.reaction.SurfaceReaction.rst", "api\\reactions\\reactions\\pmutt.reaction.ChemkinReaction.rst", "api\\reactions\\reactions\\pmutt.reaction.Reactions.rst", "api\\statmech\\elec\\pmutt.statmech.elec.GroundStateElec.rst", "api\\statmech\\elec\\pmutt.statmech.lsr.ExtendedLSR.rst", "api\\statmech\\elec\\pmutt.statmech.lsr.LSR.rst", "api\\statmech\\misc\\pmutt.statmech.ConstantMode.rst", "api\\statmech\\misc\\pmutt.statmech.EmptyMode.rst", "api\\statmech\\nucl\\pmutt.statmech.nucl.EmptyNucl.rst", "api\\statmech\\rot\\pmutt.statmech.rot.RigidRotor.rst", "api\\statmech\\statmech.rst", "api\\statmech\\statmech\\pmutt.statmech.StatMech.rst", "api\\statmech\\trans\\pmutt.statmech.trans.FreeTrans.rst", "api\\statmech\\vib\\pmutt.statmech.vib.DebyeVib.rst", "api\\statmech\\vib\\pmutt.statmech.vib.EinsteinVib.rst", "api\\statmech\\vib\\pmutt.statmech.vib.HarmonicVib.rst", "api\\statmech\\vib\\pmutt.statmech.vib.QRRHOVib.rst", "api\\visualization\\visual.rst", "examples_jupyter\\examples.rst", "includeme.rst", "index.rst", "install.rst", "publications.rst", "referencing.rst", "release_notes.rst", "workshops\\aiche_2019.rst", "workshops\\nam_2019.rst", "workshops\\polimi_2020.rst", "workshops\\workshops.rst"], "titles": ["Constants", "pmutt.constants.Na", "pmutt.constants.P0", "pmutt.constants.R", "pmutt.constants.T0", "pmutt.constants.V0", "pmutt.constants.c", "pmutt.constants.e", "pmutt.constants.h", "pmutt.constants.kb", "pmutt.constants.m_e", "pmutt.constants.m_p", "pmutt.constants.atomic_weight", "pmutt.constants.prefixes", "pmutt.constants.symmetry_dict", "pmutt.constants.type_dict", "pmutt.constants.convert_unit", "pmutt.constants.debye_to_einstein", "pmutt.constants.einstein_to_debye", "pmutt.constants.energy_to_freq", "pmutt.constants.energy_to_temp", "pmutt.constants.energy_to_wavenumber", "pmutt.constants.freq_to_energy", "pmutt.constants.freq_to_temp", "pmutt.constants.freq_to_wavenumber", "pmutt.constants.inertia_to_temp", "pmutt.constants.temp_to_energy", "pmutt.constants.temp_to_freq", "pmutt.constants.temp_to_wavenumber", "pmutt.constants.wavenumber_to_energy", "pmutt.constants.wavenumber_to_freq", "pmutt.constants.wavenumber_to_inertia", "pmutt.constants.wavenumber_to_temp", "Empirical Models", "pmutt.empirical.EmpiricalBase", "pmutt.empirical.GasPressureAdj", 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27, 30], "wavenumb": [21, 24, 28, 29, 30, 31, 32, 130, 135, 136, 144], "inertia": [25, 31, 109, 136, 144], "moment": [25, 31, 136], "rotat": [25, 28, 64, 74, 75, 129, 131, 140, 144], "rot_temperatur": [25, 54, 65, 129, 130], "vibrat": [28, 65, 68, 69, 88, 131, 134, 135, 136, 140, 144], "correspond": [29, 32, 36, 37, 39, 40, 41, 56, 73, 80, 83, 97, 100, 113, 137], "predict": [33, 46], "thermodynam": [33, 34, 36, 37, 38, 39, 41, 45, 46, 48, 66, 95, 107, 109, 111, 116, 117, 118, 120, 121, 123, 126, 127, 128, 129, 132, 133, 134, 135, 136, 138, 139, 140, 143, 144], "properti": [33, 34, 36, 37, 41, 48, 90, 91, 92, 95, 103, 104, 105, 107, 110, 111, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 130, 135, 136, 138, 139, 144], "speci": [33, 34, 36, 37, 39, 40, 41, 45, 47, 48, 51, 52, 53, 80, 82, 83, 84, 85, 87, 90, 91, 92, 94, 95, 97, 99, 100, 101, 102, 103, 104, 105, 107, 109, 110, 111, 113, 115, 116, 117, 118, 120, 121, 122, 124, 125, 130, 131, 137, 138, 143, 144], "us": [33, 34, 36, 37, 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146], "differ": [33, 77, 95, 103, 105, 107, 108, 113, 116, 117, 118, 120, 121, 122, 139, 143, 144], "see": [33, 34, 35, 36, 37, 38, 39, 40, 41, 66, 85, 95, 102, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 139, 141], "inform": [33, 41, 53, 85, 102, 109], "bridg": 33, "gap": 33, "ab": [33, 138, 139], "initio": [33, 138, 139], "code": [33, 138, 139, 140, 141, 144, 146], "miscellan": [33, 144], "associ": [33, 91, 104, 106, 114, 130, 144], "locat": [33, 54, 55, 118, 141], "here": [33, 103, 105, 108, 141, 142, 145, 146, 147, 148], "class": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 57, 63, 64, 66, 67, 68, 78, 79, 90, 91, 92, 93, 94, 95, 103, 104, 105, 106, 107, 108, 109, 110, 111, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 140, 144], "phase": [34, 35, 44, 49, 51, 52, 53, 77, 80, 81, 82, 83, 84, 85, 95, 97, 98, 99, 100, 101, 102, 107, 113, 116, 117, 118, 119, 120, 121, 124, 125, 140, 144], "model": [34, 36, 37, 38, 39, 41, 45, 57, 63, 64, 66, 67, 68, 77, 85, 90, 91, 92, 102, 104, 109, 110, 113, 118, 119, 122, 131, 133, 134, 137, 138, 140, 144, 146], "misc_model": [34, 77, 106, 114, 115, 131, 144], "smile": [34, 77, 131, 144], "note": [34, 35, 54, 59, 77, 85, 87, 90, 91, 92, 95, 96, 102, 103, 104, 105, 107, 115, 116, 117, 118, 120, 121, 124, 125, 126, 131, 140, 141, 146], "add_gas_p_adj": [34, 35, 144], "kwarg": [34, 35, 36, 37, 38, 39, 40, 41, 51, 52, 54, 89, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137], "_modelbas": [34, 35, 40, 90, 91, 92, 104, 110, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "parent": [34, 91, 122, 140], "hold": [34, 40], "surfac": [34, 49, 51, 52, 85, 102, 106, 107, 113, 114, 116, 120, 124, 125, 143, 144], "composit": [34, 36, 37, 40, 41, 45, 46, 47, 95, 107, 115, 116, 117, 118, 120, 121, 131, 143, 144], "dictionari": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 47, 49, 53, 54, 56, 77, 78, 79, 80, 81, 82, 83, 85, 86, 90, 91, 93, 94, 95, 97, 98, 99, 100, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 138, 144], "stoichiometr": [34, 36, 37, 41, 47, 49, 52, 59, 92, 95, 105, 107, 115, 116, 117, 118, 120, 121, 125, 131], "formula": [34, 36, 37, 40, 41, 47, 54, 58, 59, 115, 131], "ch3oh": [34, 36, 37, 41, 59, 115, 131], "repres": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 85, 88, 90, 92, 93, 94, 95, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 143, 144], "object": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 47, 48, 49, 51, 52, 53, 54, 55, 61, 62, 77, 78, 79, 80, 81, 82, 83, 84, 85, 89, 90, 91, 92, 93, 94, 95, 97, 98, 99, 100, 101, 102, 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113, 114, 115, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 144], "get_sor": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 144], "get_gort": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "extra": [34, 113, 122, 124, 125, 131, 144], "add": [34, 40, 77, 103, 105, 108, 113, 122, 131, 137, 138, 139, 144], "function": [34, 49, 52, 56, 60, 77, 79, 89, 93, 95, 96, 107, 108, 110, 116, 117, 118, 120, 121, 123, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 140, 144], "commonli": [34, 131], "mixtur": [34, 36, 37, 41, 131, 140], "list": [34, 36, 37, 38, 39, 40, 41, 45, 47, 48, 49, 50, 51, 53, 54, 60, 71, 73, 75, 77, 79, 80, 81, 82, 83, 84, 85, 86, 87, 90, 91, 92, 95, 97, 98, 99, 100, 101, 102, 104, 106, 107, 109, 110, 112, 113, 114, 116, 117, 118, 120, 121, 122, 124, 129, 130, 131, 135, 136, 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95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 138, 140, 144], "get_cp": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "constant": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 138, 140, 144], "string": [34, 35, 36, 37, 38, 39, 40, 41, 45, 47, 49, 50, 51, 52, 53, 54, 55, 58, 77, 79, 80, 81, 82, 85, 87, 90, 92, 93, 95, 97, 98, 99, 102, 103, 104, 105, 106, 107, 108, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 138, 144], "accept": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 84, 94, 95, 101, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 144], "keyword": [34, 35, 36, 37, 38, 39, 40, 41, 52, 54, 83, 89, 95, 100, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 132, 133, 134, 135, 136, 137], "argument": [34, 35, 36, 37, 38, 39, 40, 41, 52, 54, 83, 85, 89, 95, 100, 102, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137, 144], "need": [34, 35, 36, 37, 38, 39, 40, 41, 52, 87, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 132, 133, 134, 135, 136], "cp": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "get_cv": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "get_cvor": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "cv": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "cvor": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 126, 127, 131, 133], "get_f": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "helmholtz": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "omit": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "get_fort": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "hemholtz": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 132, 133, 134, 135, 136], "get_uort": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "fort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_g": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137], "free": [34, 35, 36, 37, 38, 39, 40, 41, 45, 46, 109, 113, 123, 127, 144], "gort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_h": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 113, 114, 115, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 137], "hort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 113, 114, 115, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 144], "sor": [34, 35, 36, 37, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_u": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "intern": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "uort": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 124, 125, 126, 127, 131, 133], "get_q": [34, 35, 36, 37, 38, 39, 40, 41, 106, 109, 110, 114, 115, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "partit": [34, 35, 36, 37, 38, 39, 40, 41, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 144], "coeffici": [34, 35, 36, 37, 38, 39, 40, 41, 47, 52, 61, 62, 84, 95, 101, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 127, 144], "q": [34, 35, 36, 37, 38, 39, 40, 41, 50, 95, 106, 107, 109, 110, 114, 115, 116, 117, 118, 120, 121, 123, 124, 125, 126, 127, 129, 130, 131, 133, 134, 135, 144], "plot_empir": [34, 36, 37, 38, 39, 41, 109], "cp_unit": [34, 36, 37, 38, 39, 41, 109], "h_unit": [34, 36, 37, 38, 39, 41, 109], "s_unit": [34, 36, 37, 38, 39, 41, 109], "g_unit": [34, 36, 37, 38, 39, 41, 109, 113], "plot": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137, 138, 139, 144], "profil": [34, 36, 37, 38, 39, 41, 109], "lower": [34, 36, 37, 38, 39, 41, 109, 144], "attribut": [34, 36, 37, 38, 39, 40, 41, 45, 47, 77, 79, 85, 86, 87, 90, 91, 92, 95, 102, 103, 104, 105, 106, 107, 109, 113, 114, 116, 117, 118, 120, 121, 122, 123, 124, 125, 130, 131, 135, 136, 144], "upper": [34, 36, 37, 38, 39, 41, 109], "figur": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137], "matplotlib": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137, 139], "ax": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137], "tupl": [34, 36, 37, 38, 39, 40, 41, 77, 79, 86, 109, 113, 122, 137, 144], "axi": [34, 36, 37, 38, 39, 41, 109, 113, 122, 137], "plot_statmech": [34, 36, 37, 38, 39, 41, 109], "use_refer": [34, 36, 37, 38, 39, 41, 109, 131], "plot_statmech_and_empir": [34, 36, 37, 38, 39, 41, 109], "to_dict": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 77, 79, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136], "datatyp": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136, 144], "obj_dict": [34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 94, 95, 106, 107, 109, 110, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 133, 134, 135, 136], "effect": [35, 110, 140, 144], "thi": [35, 47, 51, 77, 78, 79, 85, 86, 90, 95, 96, 102, 103, 104, 105, 107, 108, 110, 113, 116, 117, 118, 120, 121, 122, 123, 125, 130, 131, 135, 136, 137, 138, 139, 141, 143, 144, 146], "adjust": [35, 36, 39, 40, 41, 131, 138], "onli": [35, 36, 37, 41, 49, 51, 54, 79, 88, 95, 107, 116, 117, 118, 120, 121, 129, 131, 141, 144, 146], "valid": [35, 55], "nasa": [35, 41, 45, 48, 51, 53, 54, 61, 62, 77, 83, 84, 86, 87, 100, 101, 109, 111, 138, 140, 144], "nasa9": [35, 38, 83, 84, 100, 101, 111, 144], "shomat": [35, 77, 83, 84, 100, 101, 111, 138, 140, 144], "been": [35, 106, 114, 115], "ad": [35, 119, 143, 144], "unless": 35, "obj": [35, 40, 43, 44, 78, 85, 89, 94, 102, 106, 114, 115, 123, 126, 127, 128, 129, 132, 133, 134, 137], "dimesionless": 35, "frac": [35, 36, 37, 41, 44, 95, 107, 116, 117, 118, 120, 121, 123, 124, 125, 129, 130, 132, 133, 134, 135, 136], "ln": [35, 36, 37, 41, 133, 134, 135], "bigg": [35, 41, 44, 118, 123, 129, 132, 133, 134, 135, 136], "p_0": 35, "p0": 35, "t_mid": [36, 37, 144], "a_low": [36, 54, 62], "a_high": [36, 54, 61], "cat_sit": 36, "n_site": [36, 37, 41, 77, 144], "empiricalbas": [36, 37, 38, 39, 41, 80, 82, 85, 97, 99, 102, 109, 110, 144], "store": [36, 37, 38, 41, 109, 130, 132], "inherit": [36, 37, 38, 41, 90, 92, 104, 106, 107, 109, 113, 114, 115, 116, 120, 130], "form": [36, 41, 77, 85, 95, 102, 107, 116, 117, 118, 120, 121], "a_": [36, 37], "rt": [36, 37, 41, 44, 95, 107, 116, 117, 118, 120, 121, 123, 129, 130, 132, 133, 134, 135, 136], "bound": [36, 37, 38, 41], "middl": 36, "high": [36, 37, 38, 41, 142], "catalyst": [36, 50, 85, 94, 102, 138], "site": [36, 94, 95, 104, 107, 116, 117, 120, 121, 138], "adsorpt": [36, 49, 52, 84, 95, 101, 107, 116, 117, 120, 121, 144], "chemkin": [36, 86, 87, 95, 117, 121, 140, 144], "input": [36, 37, 48, 84, 85, 86, 95, 101, 102, 117, 121, 125, 129, 131, 138, 139, 140, 144], "output": [36, 79, 85, 86, 87, 95, 102, 107, 113, 116, 117, 118, 120, 121, 122, 131, 138, 139, 140, 141], "catsit": 36, "occupi": [36, 144], "int": [36, 37, 41, 54, 58, 73, 74, 79, 85, 89, 90, 92, 93, 95, 102, 103, 104, 105, 107, 108, 113, 116, 117, 118, 120, 121, 122, 130, 132, 136, 137], "from_data": [36, 37, 41], "t_ref": [36, 37, 39, 40, 41, 144], "hort_ref": [36, 37, 39, 40, 41], "sor_ref": [36, 37, 41], "iter": [36, 37, 79, 113, 137], "guess": [36, 37, 47, 54, 129], "find": [36, 37, 53, 54, 61, 62, 139, 143, 146], "best": [36, 37, 139, 146], "each": [36, 37, 40, 45, 48, 49, 53, 79, 83, 85, 87, 100, 102, 113, 122, 130, 131, 138, 143], "rang": [36, 37, 90, 103, 139], "screen": [36, 37], "6th": [36, 37], "lowest": [36, 37], "highest": [36, 37], "term": [36, 37, 41, 135], "from_model": [36, 37, 41, 144], "n_t": [36, 37, 41], "pass": [36, 37, 41, 47, 79, 85, 89, 95, 102, 107, 116, 117, 118, 120, 121, 130, 131, 137, 144], "must": [36, 37, 41, 45, 77, 78, 79, 87, 115, 126, 144], "contain": [36, 37, 41, 45, 47, 48, 52, 58, 77, 79, 106, 114, 118, 122, 131, 137, 138, 144], "limit": [36, 37, 41, 136], "temeratur": [36, 37, 41], "higher": [36, 37, 41, 113, 122], "point": [36, 41, 50, 53, 70, 76, 95, 107, 113, 116, 117, 118, 120, 121, 122, 129, 131, 133, 134, 135, 136, 144], "init": [36, 37, 41], "from_statmech": [36, 41, 144], "statmech_model": [36, 41, 54], "deprec": [36, 41, 144], "version": [36, 41, 79, 96, 140, 146], "pleas": [36, 41, 96, 139, 142, 146], "instead": [36, 41, 85, 95, 102, 106, 107, 114, 115, 116, 117, 118, 120, 121, 144], "statmech": [36, 41, 45, 47, 66, 77, 111, 138, 140, 144], "raise_error": [36, 37, 41, 118, 131, 144], "raise_warn": [36, 37, 41, 118, 131, 144], "error": [36, 37, 41, 118, 131, 144], "mode": [36, 37, 41, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 135, 136, 138, 144], "do": [36, 37, 41, 85, 102, 130, 131, 139, 144, 146], "quantiti": [36, 37, 41, 49, 84, 85, 93, 95, 101, 102, 103, 104, 105, 107, 108, 110, 113, 116, 117, 118, 120, 121, 122, 128, 130, 131, 132, 144], "interest": [36, 37, 41, 95, 107, 116, 117, 118, 120, 121, 125, 131, 141, 146], "relev": [36, 37, 41, 44, 49, 95, 107, 113, 115, 116, 117, 118, 120, 121, 122, 131], "warn": [36, 37, 41, 118, 131, 144], "word": [36, 37, 41, 131], "s_element": [36, 37, 41, 131, 144], "defauli": [36, 37, 41, 131], "get_sel": [36, 37, 41, 131], "get_a": [36, 95, 107, 116, 117, 118, 120, 121], "correct": [36, 52, 107, 116, 120, 143, 144], "to_cti": [36, 37, 38, 41, 89, 90, 92, 93, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120], "write": [36, 37, 38, 41, 49, 50, 51, 52, 53, 77, 79, 84, 85, 87, 90, 92, 93, 95, 96, 101, 102, 103, 104, 105, 106, 107, 108, 110, 114, 116, 117, 118, 120, 121, 138, 139, 144], "cantera": [36, 37, 38, 41, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120, 140, 144], "cti": [36, 37, 38, 41, 84, 85, 89, 90, 92, 93, 101, 102, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120, 138, 144], "cti_str": [36, 37, 38, 41, 89, 90, 92, 93, 103, 104, 105, 106, 107, 108, 114, 116, 120], "to_omkm_yaml": [36, 37, 41, 90, 93, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120], "compat": [36, 37, 41, 77, 90, 93, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120, 139, 144], "yaml": [36, 37, 41, 85, 90, 93, 102, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120, 139, 140, 144], "yaml_dict": [36, 37, 41, 90, 93, 103, 104, 105, 106, 107, 108, 110, 114, 116, 120], "a_2": 37, "interv": [37, 38, 110], "singlenasa9": [37, 144], "determin": [37, 61, 62, 89, 95, 107, 113, 116, 117, 120, 121, 122, 141], "fit_t_mid": 37, "n_interv": 37, "behavior": [37, 79, 144], "creat": [37, 40, 44, 95, 107, 112, 116, 117, 118, 120, 121, 138, 140, 144, 146], "larger": [37, 44, 144], "better": 37, "take": [37, 61, 62, 79, 85, 102, 144], "longer": 37, "run": [37, 85, 102, 138, 139, 140, 146], "chang": [37, 95, 103, 105, 107, 108, 110, 113, 115, 116, 117, 118, 119, 120, 121, 122, 128, 130, 139, 141, 144], "defin": [38, 40, 77], "line_ind": 38, "first": [38, 73, 87, 110, 113, 122, 130, 137], "line": [38, 49, 50, 51, 52, 53, 86, 87, 89, 90, 92, 93, 103, 104, 105, 108], "indent": [38, 77, 79, 85, 89, 102], "space": [38, 49, 52, 95, 107, 113, 116, 117, 118, 120, 121, 122, 138, 144], "singl": [39, 119, 123, 124, 125, 144], "experiment": [39, 40, 140, 143], "offset": [40, 113, 122], "descriptor": [40, 106, 114, 115, 144], "member": [40, 79], "append": [40, 141], "clear_offset": 40, "remov": [40, 56, 60, 110, 144], "all": [40, 45, 48, 77, 79, 85, 90, 95, 102, 104, 107, 113, 116, 117, 118, 120, 121, 123, 127, 130, 138, 144], "entri": [40, 77, 78, 87, 118, 130, 144], "extend": [40, 124], "seq": 40, "fit_hort_offset": 40, "get_aort": 40, "due": [40, 130, 141, 144], "hort_": 40, "exp": [40, 118, 123, 133, 134, 135, 136], "where": [40, 41, 55, 80, 81, 82, 85, 95, 97, 98, 99, 102, 107, 116, 117, 118, 120, 121, 125, 126, 130, 143, 144], "decriptor": 40, "potentialenergi": [40, 109, 123, 130, 144], "get_descriptor": 40, "uniqu": [40, 95, 107, 113, 116, 117, 118, 120, 121, 122], "get_descriptors_matrix": 40, "matrix": [40, 85, 102, 139, 143], "requir": [40, 54, 85, 95, 102, 106, 107, 114, 115, 116, 117, 118, 120, 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