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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 |
---|---|---|---|---|---|
a | C3H4N2 | 288131 | 1H-Pyrazole | ![]() |
|
b | C3H4N2 | 288324 | 1H-Imidazole | ![]() |
|
c | C3H4N2 | 9000162 | 4H-Imidazole | ![]() |
|
d | C3H4N2 | 9000173 | 2H-Imidazole | ![]() |
composite | G3B3 | NC NC NC |
---|---|---|
G4 | NC NC |
|
CBS-Q | NC NC NC |
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 -28.1 b 3.5 c 279.9 d |
0.0 a -61.3 b 29.2 c 231.8 d |
0.0 a -61.3 b 29.2 c 231.8 d |
0.0 a -50.8 b 42.7 c 229.9 d |
0.0 a -55.2 b -14.0 c 179.9 d |
0.0 a -55.4 b -6.6 c 187.1 d |
0.0 a -56.0 b -2.5 c 188.4 d |
0.0 a -54.7 b -11.6 c 181.1 d |
0.0 a -55.4 b -4.7 c 187.8 d |
0.0 a -55.7 b -9.6 c 182.9 d |
0.0 a -57.8 b 180.0 d |
0.0 a -55.4 b -2.2 c 186.0 d |
0.0 a -54.3 b -5.8 c 192.6 d |
0.0 a -55.8 b -4.0 c 183.9 d |
0.0 a -55.3 b -8.6 c 187.9 d |
0.0 a -56.3 b -4.0 c 182.3 d |
0.0 a -55.8 b |
0.0 a -56.3 b -3.9 c 3.5 d |
density functional | LSDA | NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||
BLYP | 0.0 a -14.5 b 22.8 c 368.4 d |
0.0 a -42.1 b 35.0 c 276.5 d |
0.0 a -42.1 b 35.0 c 276.5 d |
0.0 a -35.5 b 45.5 c 270.6 d |
0.0 a -38.7 b 14.0 c 11.1 d |
0.0 a -38.9 b 20.3 c 235.0 d |
0.0 a -39.8 b 23.0 c 230.0 d |
0.0 a -40.0 b 19.9 c 228.4 d |
0.0 a -40.5 b 26.6 c 234.9 d |
0.0 a -39.8 b 23.7 c 231.2 d |
NC NC NC |
0.0 a -38.5 b 26.9 c 243.4 d |
0.0 a -40.8 b 27.6 c 227.5 d |
0.0 a -39.5 b 25.8 c 232.5 d |
NC NC NC |
||||
B1B95 | 0.0 a -15.5 b 37.9 c 335.7 d |
0.0 a -38.0 b 56.1 c 266.2 d |
0.0 a -38.0 b 56.1 c 266.2 d |
0.0 a -27.5 b 71.2 c 265.7 d |
0.0 a -43.1 b 20.5 c 210.2 d |
0.0 a -12.0 b 36.8 c 241.3 d |
0.0 a -33.6 b 39.6 c 224.5 d |
0.0 a -33.6 b 34.0 c 219.7 d |
0.0 a -34.2 b 40.9 c 226.2 d |
0.0 a -34.6 b 38.2 c 223.6 d |
NC NC NC |
0.0 a -33.4 b 39.7 c 232.0 d |
0.0 a -44.3 b 32.2 c 211.1 d |
0.0 a -43.5 b 28.9 c 215.2 d |
NC NC NC |
0.0 a -44.3 b |
|||
B3LYP | 0.0 a -18.4 b 26.2 c 344.3 d |
0.0 a -46.9 b 39.5 c 261.9 d |
0.0 a -46.9 b 39.5 c 261.9 d |
0.0 a -39.1 b 50.8 c 257.9 d |
0.0 a -42.3 b 14.4 c 215.5 d |
0.0 a -42.5 b 21.0 c 222.1 d |
0.0 a -43.3 b 23.9 c 219.0 d |
0.0 a -43.3 b 19.5 c 215.4 d |
0.0 a -43.8 b 26.4 c 222.1 d |
0.0 a -43.2 b 23.6 c 218.8 d |
0.0 a -45.5 b 211.1 d |
0.0 a -43.9 b 27.0 c 217.1 d |
0.0 a -41.8 b 26.4 c 230.0 d |
0.0 a -44.1 b 27.6 c 215.9 d |
0.0 a -42.9 b 25.3 c 221.2 d |
0.0 a -44.4 b 27.5 c 212.7 d |
0.0 a -44.1 b |
||
B3LYPultrafine | NC NC NC |
0.0 a -42.2 b 14.5 c 215.5 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -44.1 b 27.6 c 216.0 d |
NC NC NC |
0.0 a -44.4 b 27.5 c 212.8 d |
|||||||||
B3PW91 | 0.0 a -17.9 b 31.0 c 342.7 d |
0.0 a -46.8 b 45.2 c 264.2 d |
0.0 a -46.8 b 45.2 c 264.2 d |
0.0 a -38.6 b 57.1 c 260.0 d |
0.0 a -41.2 b 21.0 c 217.7 d |
0.0 a -41.5 b 27.6 c 224.3 d |
0.0 a -42.0 b 29.6 c 221.2 d |
0.0 a -42.4 b 24.3 c 216.2 d |
0.0 a -42.9 b 31.3 c 222.9 d |
0.0 a -41.9 b 29.4 c 221.7 d |
NC NC NC |
0.0 a -40.9 b 30.9 c 230.2 d |
0.0 a -42.6 b 32.8 c 218.1 d |
0.0 a -41.6 b 29.4 c 222.2 d |
NC NC NC |
0.0 a -42.6 b |
|||
mPW1PW91 | 0.0 a -18.6 b 31.4 c 337.6 d |
0.0 a -52.4 b 41.5 c 257.2 d |
0.0 a -48.0 b 45.9 c 261.6 d |
0.0 a -39.3 b 58.1 c 258.0 d |
0.0 a -46.1 b 16.7 c 211.2 d |
0.0 a -46.3 b 23.5 c 218.0 d |
0.0 a -46.8 b 25.8 c 215.3 d |
0.0 a -47.1 b 19.8 c 210.0 d |
0.0 a -43.6 b 31.0 c 220.9 d |
0.0 a -42.5 b 29.0 c 219.6 d |
NC NC NC |
0.0 a -45.8 b 26.2 c 223.5 d |
0.0 a -43.1 b 32.6 c 216.5 d |
0.0 a -42.3 b 28.8 c 220.0 d |
NC NC NC |
0.0 a -43.1 b |
|||
M06-2X | NC NC NC |
NC NC NC |
0.0 a -53.7 b 39.9 c 41.9 d |
NC NC NC |
0.0 a -47.3 b 17.8 c 213.4 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
PBEPBE | 0.0 a -14.4 b 32.1 c 364.1 d |
0.0 a -42.7 b 42.7 c 277.9 d |
0.0 a -42.7 b 42.7 c 277.9 d |
0.0 a -35.1 b 54.3 c 272.5 d |
0.0 a -37.3 b 23.3 c 230.7 d |
0.0 a -37.6 b 29.8 c 237.3 d |
0.0 a -38.2 b 31.9 c 232.3 d |
0.0 a -38.8 b 27.3 c 229.1 d |
0.0 a -39.3 b 34.3 c 235.9 d |
0.0 a -38.1 b 32.2 c 234.3 d |
NC NC |
NC NC NC |
0.0 a -37.3 b 34.3 c 243.8 d |
0.0 a -39.0 b 35.9 c 230.2 d |
0.0 a -37.8 b 33.0 c 233.8 d |
NC NC NC |
0.0 a -39.0 b |
||
PBEPBEultrafine | NC NC NC |
0.0 a -37.3 b 23.3 c 230.7 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||
PBE1PBE | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -41.3 b 22.2 c 217.2 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
HSEh1PBE | NC NC NC |
0.0 a -47.9 b 46.7 c 262.2 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -42.1 b 31.0 c 220.4 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -42.6 b 34.0 c 217.8 d |
NC NC NC |
NC NC NC |
||||
TPSSh | NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -39.8 b 16.6 c 218.5 d |
NC NC NC |
0.0 a -40.8 b 25.1 c 221.0 d |
NC NC NC |
NC NC |
0.0 a -40.5 b 24.4 c 23.7 d |
NC NC NC |
NC NC NC |
0.0 a -41.3 b 28.0 c 218.4 d |
NC NC NC |
NC NC NC |
||||
wB97X-D | NC NC NC |
NC NC NC |
0.0 a -48.7 b 47.1 c 45.2 d |
NC NC NC |
0.0 a -43.4 b 17.7 c 18.3 d |
NC NC NC |
0.0 a -44.2 b 26.1 c 28.0 d |
NC NC NC |
0.0 a -44.9 b 27.8 c 29.1 d |
NC NC NC |
0.0 a -44.6 b 28.5 c 30.0 d |
0.0 a -48.3 b 26.1 c 28.0 d |
0.0 a -44.8 b 28.6 c 31.2 d |
NC NC NC |
0.0 a -45.2 b 28.0 c 30.9 d |
||||
B97D3 | 0.0 a -42.5 b 38.3 c 33.8 d |
0.0 a -38.2 b 17.4 c 14.5 d |
0.0 a -39.2 b 26.1 c 29.9 d |
0.0 a -39.7 b 28.4 c 26.3 d |
0.0 a -41.3 b 28.2 c 219.7 d |
0.0 a -39.7 b 28.9 c 226.4 d |
0.0 a -39.8 b 29.9 c 29.0 d |
0.0 a -40.2 b 29.5 c 29.0 d |
|||||||||||
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 -19.0 b -8.3 c 338.1 d |
0.0 a -43.1 b 30.4 c 281.7 d |
0.0 a -43.1 b 30.4 c 281.7 d |
0.0 a -35.8 b 42.0 c 275.6 d |
0.0 a -41.4 b 22.3 c 18.7 d |
0.0 a -41.7 b 27.5 c 234.6 d |
NC NC NC |
0.0 a -41.3 b 26.1 c 22.3 d |
0.0 a -42.2 b 30.6 c 236.1 d |
0.0 a -42.1 b 33.6 c 233.1 d |
0.0 a -42.9 b 30.5 c 229.4 d |
0.0 a -40.8 b 30.1 c 246.9 d |
0.0 a -42.4 b 37.2 c 232.4 d |
NC NC NC |
NC NC |
0.0 a -42.4 b |
||
MP2=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -41.8 b 23.0 c 227.5 d |
0.0 a -42.1 b 28.2 c 233.1 d |
0.0 a -42.8 b 31.1 c 230.4 d |
0.0 a -41.4 b 27.3 c 229.8 d |
0.0 a -42.4 b 31.7 c 235.0 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
MP3 | 0.0 a -45.5 b 6.5 c 212.8 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||||||||||||
MP3=FULL | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -45.9 b 7.1 c 211.4 d |
NC NC NC |
0.0 a -47.0 b 15.2 c 215.5 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||||
MP4 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
|||||||||||
MP4=FULL | NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
|||||||||||||
B2PLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -44.2 b 27.1 c 219.0 d |
NC NC NC |
NC NC NC |
||||
B2PLYP=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||
B2PLYP=FULLultrafine | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -49.2 b 3.1 c 200.3 d |
NC NC NC |
|||||||||||||
CISD | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -49.2 b 1.9 c 199.8 d |
NC NC NC |
||||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -47.5 b 16.2 c 259.9 d |
NC NC NC |
NC NC NC |
0.0 a -46.0 b -1.8 c 206.7 d |
0.0 a -46.4 b 3.4 c 212.3 d |
0.0 a -47.3 b 6.2 c 209.9 d |
NC NC NC |
0.0 a -46.4 b 5.5 c 213.2 d |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
QCISD(T) | NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
||||||||||||||
QCISD(T)=FULL | NC NC NC |
NC NC NC |
NC NC |
NC NC |
|||||||||||||||
Coupled Cluster | CCD | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -45.9 b 2.9 c 207.5 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
CCSD | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
|||||||||||||
CCSD=FULL | NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||||||
CCSD(T) | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
||||||||||||
CCSD(T)=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
||||||||||||||
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 -48.3 b 34.2 c 246.5 d |
0.0 a -58.5 b -26.7 c 185.9 d |
0.0 a -47.0 b 37.7 c 242.7 d |
0.0 a -55.5 b -18.9 c 184.6 d |
0.0 a -46.0 b 45.5 c 240.0 d |
0.0 a -46.0 b 45.4 c 239.7 d |
0.0 a -56.1 b -3.4 c 3.6 d |
||
density functional | B1B95 | 0.0 a -42.0 b |
0.0 a -49.7 b |
|||||||
B3LYP | 0.0 a -39.7 b 42.5 c 272.5 d |
0.0 a -47.8 b 0.6 c 217.9 d |
0.0 a -37.2 b 47.7 c 267.5 d |
0.0 a -44.0 b 8.4 c 216.4 d |
0.0 a -37.9 b 54.2 c 263.1 d |
0.0 a -38.0 b 53.9 c 263.0 d |
0.0 a -44.2 b 28.2 c 29.4 d |
|||
PBEPBE | 0.0 a -39.2 b 36.3 c 36.4 d |
|||||||||
wB97X-D | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
Moller Plesset perturbation | MP2 | 0.0 a -33.9 b 38.0 c 303.8 d |
0.0 a -45.2 b 8.0 c 236.3 d |
0.0 a -33.1 b 42.8 c 290.4 d |
0.0 a -42.0 b 17.7 c 234.0 d |
0.0 a -33.4 b 49.0 c 291.6 d |
0.0 a -33.3 b 48.6 c 291.1 d |
0.0 a -42.8 b 35.6 d |