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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
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a | C5H5N | 110861 | Pyridine | ![]() |
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b | C5H5N | 2180689 | E-2,4-pentadienenitrile | ![]() |
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c | C5H5N | 16955354 | Bicyclo[1.1.0]butane-1-carbonitrile | ![]() |
composite | G1 | 0.0 a 208.4 c |
---|---|---|
G2MP2 | 0.0 a 202.0 c |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 217.9 c |
0.0 a 258.2 c |
0.0 a 258.2 c |
0.0 a 283.9 c |
0.0 a 220.5 c |
0.0 a 220.7 c |
0.0 a 227.0 c |
0.0 a 217.3 c |
0.0 a 218.2 c |
0.0 a 214.7 c |
0.0 a 219.6 c |
0.0 a 221.1 c |
0.0 a 224.6 c |
0.0 a 221.3 c |
0.0 a 226.2 c |
0.0 a 221.9 c |
0.0 a 221.3 c |
0.0 a 221.7 c |
density functional | BLYP | 0.0 a 250.8 c |
0.0 a 244.9 c |
0.0 a 262.6 c |
0.0 a 229.6 c |
0.0 a 230.0 c |
0.0 a 231.4 c |
0.0 a 225.1 c |
0.0 a 227.4 c |
0.0 a 234.7 c |
0.0 a 228.3 c |
0.0 a 232.1 c |
0.0 a 228.3 c |
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B1B95 | 0.0 a 227.0 c |
0.0 a 228.7 c |
0.0 a 228.7 c |
0.0 a 245.1 c |
0.0 a 202.6 c |
0.0 a 202.7 c |
0.0 a 204.7 c |
0.0 a 198.2 c |
0.0 a 199.0 c |
0.0 a 199.2 c |
0.0 a 206.0 c |
0.0 a 202.6 c |
0.0 a 206.0 c |
0.0 a 202.6 c |
|||||
B3LYP | 0.0 a 250.8 c |
0.0 a 251.5 c |
0.0 a 251.5 c |
0.0 a 270.9 c |
0.0 a 231.8 c |
0.0 a 232.2 c |
0.0 a 234.7 c |
0.0 a 227.2 c |
0.0 a 228.1 c |
0.0 a 229.4 c |
0.0 a 231.1 c |
0.0 a 231.3 c |
0.0 a 236.7 c |
0.0 a 231.5 c |
0.0 a 236.3 c |
0.0 a 232.3 c |
0.0 a 231.5 c |
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B3LYPultrafine | 0.0 a 231.8 c |
0.0 a 232.3 c |
|||||||||||||||||
B3PW91 | 0.0 a 241.8 c |
0.0 a 241.4 c |
0.0 a 241.4 c |
0.0 a 259.6 c |
0.0 a 218.9 c |
0.0 a 219.2 c |
0.0 a 221.7 c |
0.0 a 215.4 c |
0.0 a 216.2 c |
0.0 a 216.9 c |
0.0 a 223.3 c |
0.0 a 219.0 c |
0.0 a 223.2 c |
0.0 a 219.0 c |
|||||
mPW1PW91 | 0.0 a 242.2 c |
0.0 a 243.3 c |
0.0 a 243.1 c |
0.0 a 261.4 c |
0.0 a 219.4 c |
0.0 a 219.6 c |
0.0 a 222.2 c |
0.0 a 215.9 c |
0.0 a 216.5 c |
0.0 a 217.0 c |
0.0 a 223.8 c |
0.0 a 219.4 c |
0.0 a 223.5 c |
0.0 a 219.4 c |
|||||
M06-2X | 0.0 a 232.3 c |
0.0 a 196.3 c |
|||||||||||||||||
PBEPBE | 0.0 a 242.9 c |
0.0 a 234.2 c |
0.0 a 234.2 c |
0.0 a 250.5 c |
0.0 a 214.6 c |
0.0 a 215.0 c |
0.0 a 216.2 c |
0.0 a 210.3 c |
0.0 a 211.2 c |
0.0 a 212.5 c |
0.0 a 218.9 c |
0.0 a 214.1 c |
0.0 a 217.7 c |
0.0 a 214.1 c |
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PBEPBEultrafine | 0.0 a 214.6 c |
||||||||||||||||||
PBE1PBE | 0.0 a 216.6 c |
||||||||||||||||||
HSEh1PBE | 0.0 a 242.4 c |
0.0 a 217.2 c |
0.0 a 220.1 c |
0.0 a 217.2 c |
|||||||||||||||
TPSSh | 0.0 a 210.3 c |
0.0 a 213.2 c |
0.0 a 207.7 c |
0.0 a 211.0 c |
|||||||||||||||
wB97X-D | 0.0 a 241.4 c |
0.0 a 220.5 c |
0.0 a 223.4 c |
0.0 a 216.7 c |
0.0 a 218.1 c |
0.0 a 223.4 c |
0.0 a 218.0 c |
0.0 a 218.2 c |
|||||||||||
B97D3 | 0.0 a 249.6 c |
0.0 a 226.6 c |
0.0 a 228.9 c |
0.0 a 223.8 c |
0.0 a 225.1 c |
0.0 a 227.3 c |
0.0 a 225.9 c |
0.0 a 226.4 c |
|||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 157.9 c |
0.0 a 202.1 c |
0.0 a 202.1 c |
0.0 a 217.8 c |
0.0 a 195.0 c |
0.0 a 193.7 c |
0.0 a 189.4 c |
0.0 a 187.8 c |
0.0 a 193.3 c |
0.0 a 197.8 c |
||||||||
MP2=FULL | 0.0 a 194.1 c |
0.0 a 188.4 c |
0.0 a 186.6 c |
||||||||||||||||
MP3 | 0.0 a 210.7 c |
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MP3=FULL | 0.0 a 209.8 c |
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B2PLYP | 0.0 a 219.0 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 284.7 c |
0.0 a 219.5 c |
0.0 a 285.4 c |
0.0 a 221.4 c |
0.0 a 295.0 c |
0.0 a 294.2 c |
0.0 a 221.4 c |
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density functional | B1B95 | 0.0 a 240.1 c |
0.0 a 198.0 c |
|||||||
B3LYP | 0.0 a 269.4 c |
0.0 a 230.8 c |
0.0 a 274.9 c |
0.0 a 234.7 c |
0.0 a 281.5 c |
0.0 a 281.2 c |
0.0 a 231.8 c |
|||
PBEPBE | 0.0 a 214.3 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 208.4 c |
0.0 a 184.8 c |
0.0 a 216.0 c |
0.0 a 195.7 c |
0.0 a 221.8 c |
0.0 a 221.0 c |
0.0 a 200.8 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 329.1 c |
0.0 a 172.4 c |
0.0 a 172.4 c |
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MP2FC// B3LYP/6-31G* | 0.0 a 201.6 c |
||||||
MP2FC// MP2FC/6-31G* | 0.0 a 201.4 c |
0.0 a 204.5 c |
0.0 a 206.6 c |
0.0 a 205.9 c |
0.0 a 204.5 c |
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MP4// MP2/6-31G* | 0.0 a 196.9 c |
||||||
Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 204.8 c |
0.0 a 208.4 c |
0.0 a 208.9 c |
0.0 a 208.4 c |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 208.9 c |
0.0 a 213.3 c |