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Added the NH3 thermo library
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@alongd
alongd committed May 17, 2023
1 parent 0d650f7 commit 51b9336
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#!/usr/bin/env python
# encoding: utf-8

name = "NH3"
shortDesc = "Ammonia"
longDesc = """
full citation and explanation .....
"""

entry(
index=1,
label="N",
molecule="""
multiplicity 4
1 N u3 p1 c0
""",
thermo=ThermoData(
H298=(472.442, 'kJ/mol'),
S298=(153.171, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862], 'J/(mol*K)'),
Cp0=(20.7862, 'J/(mol*K)'),
CpInf=(20.7862, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=2,
label="NH(S)",
molecule="""
multiplicity 1
1 N u0 p2 c0 {2,S}
2 H u0 p0 c0 {1,S}
""",
thermo=ThermoData(
H298=(509.39, 'kJ/mol'),
S298=(171.743, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([29.0839, 29.0587, 29.1119, 29.269, 29.8957, 30.7503, 32.8289, 34.3866, 35.288], 'J/(mol*K)'),
Cp0=(29.1007, 'J/(mol*K)'),
CpInf=(37.4151, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=3,
label="NH(T)",
molecule="""
multiplicity 3
1 N u2 p1 c0 {2,S}
2 H u0 p0 c0 {1,S}
""",
thermo=ThermoData(
H298=(358.79, 'kJ/mol'),
S298=(180.898, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([29.0824, 29.0587, 29.1169, 29.2825, 29.9315, 30.8004, 32.8894, 34.4385, 35.3262], 'J/(mol*K)'),
Cp0=(29.1007, 'J/(mol*K)'),
CpInf=(37.4151, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=4,
label="NH2",
molecule="""
multiplicity 2
1 N u1 p1 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
""",
thermo=ThermoData(
H298=(186.03, 'kJ/mol'),
S298=(194.473, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([33.6462, 34.3101, 35.266, 36.4685, 39.246, 41.9191, 47.4293, 51.0909, 53.1949], 'J/(mol*K)'),
Cp0=(33.2579, 'J/(mol*K)'),
CpInf=(58.2013, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=5,
label="NH3",
molecule="""
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
""",
thermo=ThermoData(
H298=(-45.556, 'kJ/mol',),
S298=(192.286, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([35.3396, 37.6552, 40.4923, 43.6023, 49.6031, 54.8092, 64.6581, 70.8086, 74.4798], 'J/(mol*K)'),
Cp0=(33.2579, 'J/(mol*K)'),
CpInf=(83.1447, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=6,
label="N2",
molecule="""
1 N u0 p1 c0 {2,T}
2 N u0 p1 c0 {1,T}
""",
thermo=ThermoData(
H298=(0.0, 'kJ/mol',),
S298=(191.465, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([29.0347, 29.2669, 29.6493, 30.162, 31.3996, 32.5611, 34.6758, 35.7636, 36.2178], 'J/(mol*K)'),
Cp0=(29.1007, 'J/(mol*K)'),
CpInf=(37.4151, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 is exact
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=7,
label="NNH",
molecule="""
multiplicity 2
1 N u1 p1 c0 {2,D}
2 N u0 p1 c0 {1,D} {3,S}
3 H u0 p0 c0 {2,S}
""",
thermo=ThermoData(
H298=(249.23, 'kJ/mol'),
S298=(224.169, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([34.6139, 36.2864, 38.3125, 40.4409, 44.173, 47.1274, 51.9156, 54.2885, 55.5058], 'J/(mol*K)'),
Cp0=(33.2579, 'J/(mol*K)'),
CpInf=(58.2013, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=8,
label="N2H2",
molecule="""
1 N u0 p1 c0 {2,D} {3,S}
2 N u0 p1 c0 {1,D} {4,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
""",
thermo=ThermoData(
H298=(199.98, 'kJ/mol'),
S298=(217.988, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([35.2366, 38.4647, 42.4773, 46.6858, 53.9989, 59.817, 69.3669, 74.2705, 76.9546], 'J/(mol*K)'),
Cp0=(33.2579, 'J/(mol*K)'),
CpInf=(83.1447, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)

entry(
index=9,
label="H2NN(S)",
molecule="""
1 N u0 p0 c+1 {2,D} {3,S} {4,S}
2 N u0 p2 c-1 {1,D}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
""",
thermo=ThermoData(
H298=(300.46, 'kJ/mol'),
S298=(217.902, 'J/(mol*K)'),
Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'),
Cpdata=([36.0598, 39.5746, 43.755, 47.9949, 55.2547, 60.9869, 70.283, 74.9856, 77.5189], 'J/(mol*K)'),
Cp0=(33.2579, 'J/(mol*K)'),
CpInf=(83.1447, 'J/(mol*K)'),
Tmin=(298, 'K'),
Tmax=(2500, 'K'),
),
shortDesc=u"""""",
longDesc=u"""
H298 from ATcT 1.124
S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation
""",
)






























































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