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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 | HCCH- | 74862 | acetylene anion | ![]() |
|
b | H2CC- | 2143693 | vinylidene anion | ![]() |
composite | G3B3 | 0.0 a 2.2 b |
---|---|---|
G4 | 0.0 a 3.7 b |
|
CBS-Q | 0.0 a 24.3 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -82.1 b |
0.0 a -44.9 b |
0.0 a -40.9 b |
0.0 a -46.0 b |
0.0 a -46.1 b |
0.0 a -44.7 b |
0.0 a 22.9 b |
0.0 a 56.4 b |
0.0 a 63.9 b |
|||||||||
ROHF | 0.0 a -57.1 b |
0.0 a -57.1 b |
0.0 a -60.5 b |
0.0 a -49.7 b |
0.0 a -59.0 b |
0.0 a -49.5 b |
0.0 a -49.5 b |
0.0 a 132.5 b |
0.0 a -45.9 b |
0.0 a -47.0 b |
0.0 a -45.2 b |
0.0 a 107.9 b |
0.0 a 120.4 b |
0.0 a 122.6 b |
|||||
density functional | BLYP | 0.0 a 18.0 b |
0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a 3.5 b |
0.0 a 7.4 b |
0.0 a 8.2 b |
0.0 a 9.5 b |
0.0 a 5.2 b |
0.0 a 4.8 b |
0.0 a 6.6 b |
0.0 a 13.6 b |
0.0 a 7.8 b |
0.0 a 4.5 b |
0.0 a 6.0 b |
0.0 a 35.3 b |
0.0 a 56.9 b |
||
B1B95 | 0.0 a 5.2 b |
0.0 a -2.5 b |
0.0 a -2.5 b |
0.0 a -5.3 b |
0.0 a 0.5 b |
0.0 a 0.5 b |
0.0 a 3.0 b |
0.0 a -1.2 b |
0.0 a -1.3 b |
0.0 a 0.3 b |
0.0 a 6.7 b |
0.0 a 1.2 b |
0.0 a -1.2 b |
0.0 a 0.1 b |
0.0 a 39.6 b |
0.0 a 72.3 b |
|||
B3LYP | 0.0 a 3.2 b |
0.0 a -3.3 b |
0.0 a -3.3 b |
0.0 a -6.3 b |
0.0 a -1.5 b |
0.0 a -0.7 b |
0.0 a 1.5 b |
0.0 a -2.6 b |
0.0 a -2.8 b |
0.0 a -1.8 b |
0.0 a 5.7 b |
0.0 a 0.1 b |
0.0 a -3.5 b |
0.0 a -1.2 b |
0.0 a -0.3 b |
0.0 a 28.3 b |
0.0 a 54.4 b |
0.0 a 60.0 b |
|
B3LYPultrafine | 0.0 a -3.3 b |
0.0 a -1.5 b |
0.0 a -0.7 b |
0.0 a 1.5 b |
0.0 a -2.6 b |
0.0 a -1.8 b |
0.0 a 5.7 b |
0.0 a 0.1 b |
0.0 a -3.5 b |
0.0 a -1.2 b |
0.0 a 28.2 b |
0.0 a 54.6 b |
|||||||
B3PW91 | 0.0 a 2.4 b |
0.0 a -4.9 b |
0.0 a -4.9 b |
0.0 a -8.0 b |
0.0 a -2.7 b |
0.0 a -1.8 b |
0.0 a 1.1 b |
0.0 a -3.2 b |
0.0 a -3.3 b |
0.0 a -2.5 b |
0.0 a 5.0 b |
0.0 a -0.6 b |
0.0 a -4.0 b |
0.0 a -1.9 b |
0.0 a 32.5 b |
0.0 a 58.2 b |
|||
mPW1PW91 | 0.0 a -2.0 b |
0.0 a -7.9 b |
0.0 a -7.9 b |
0.0 a -11.0 b |
0.0 a -5.3 b |
0.0 a -4.4 b |
0.0 a -1.7 b |
0.0 a -5.7 b |
0.0 a -5.8 b |
0.0 a -5.0 b |
0.0 a 2.3 b |
0.0 a -3.0 b |
0.0 a -6.4 b |
0.0 a -4.3 b |
0.0 a 29.8 b |
0.0 a 56.3 b |
|||
M06-2X | 0.0 a -2.1 b |
0.0 a -6.1 b |
0.0 a -6.1 b |
0.0 a -10.0 b |
0.0 a -4.0 b |
0.0 a -3.1 b |
0.0 a -2.1 b |
0.0 a -6.0 b |
0.0 a -5.8 b |
0.0 a -3.6 b |
0.0 a -3.5 b |
0.0 a -5.4 b |
0.0 a -3.3 b |
0.0 a 38.5 b |
|||||
PBEPBE | 0.0 a 19.1 b |
0.0 a 6.3 b |
0.0 a 6.3 b |
0.0 a 3.3 b |
0.0 a 7.8 b |
0.0 a 8.6 b |
0.0 a 10.5 b |
0.0 a 5.9 b |
0.0 a 5.6 b |
0.0 a 7.5 b |
0.0 a 14.3 b |
0.0 a 8.4 b |
0.0 a 5.5 b |
0.0 a 6.8 b |
0.0 a 39.7 b |
0.0 a 61.8 b |
|||
PBEPBEultrafine | 0.0 a 6.2 b |
0.0 a 7.8 b |
0.0 a 8.6 b |
0.0 a 10.5 b |
0.0 a 5.9 b |
0.0 a 7.4 b |
0.0 a 14.3 b |
0.0 a 8.4 b |
0.0 a 5.5 b |
0.0 a 6.8 b |
0.0 a 39.8 b |
0.0 a 61.7 b |
|||||||
PBE1PBE | 0.0 a -0.5 b |
0.0 a -6.9 b |
0.0 a -6.9 b |
0.0 a -10.0 b |
0.0 a -4.3 b |
0.0 a -4.3 b |
0.0 a -0.8 b |
0.0 a -4.9 b |
0.0 a -4.9 b |
0.0 a -4.0 b |
0.0 a 3.3 b |
0.0 a -2.2 b |
0.0 a -5.4 b |
0.0 a -3.4 b |
0.0 a 32.0 b |
0.0 a 57.8 b |
|||
HSEh1PBE | 0.0 a -0.6 b |
0.0 a -7.1 b |
0.0 a -7.1 b |
0.0 a -10.0 b |
0.0 a -4.4 b |
0.0 a -3.5 b |
0.0 a -0.6 b |
0.0 a -5.0 b |
0.0 a -5.0 b |
0.0 a -4.3 b |
0.0 a 3.4 b |
0.0 a -2.3 b |
0.0 a -5.6 b |
0.0 a -3.6 b |
0.0 a 35.3 b |
0.0 a 61.5 b |
|||
TPSSh | 0.0 a 6.0 b |
0.0 a -4.9 b |
0.0 a -4.9 b |
0.0 a -7.4 b |
0.0 a -2.4 b |
0.0 a -1.7 b |
0.0 a 0.6 b |
0.0 a -3.3 b |
0.0 a -3.7 b |
0.0 a -2.1 b |
0.0 a 3.7 b |
0.0 a -0.6 b |
0.0 a -4.2 b |
0.0 a -2.3 b |
0.0 a -1.4 b |
0.0 a 27.5 b |
0.0 a 70.2 b |
||
wB97X-D | 0.0 a -4.9 b |
0.0 a -9.4 b |
0.0 a -9.4 b |
0.0 a -12.4 b |
0.0 a -6.8 b |
0.0 a -5.9 b |
0.0 a -5.1 b |
0.0 a -6.8 b |
0.0 a -6.9 b |
0.0 a -7.3 b |
0.0 a -1.3 b |
0.0 a -5.7 b |
0.0 a -7.2 b |
0.0 a -6.0 b |
0.0 a -5.5 b |
0.0 a -10.3 b |
0.0 a 41.1 b |
||
B97D3 | 0.0 a 12.4 b |
0.0 a 1.0 b |
0.0 a 1.0 b |
0.0 a -1.9 b |
0.0 a 2.4 b |
0.0 a 3.1 b |
0.0 a 2.2 b |
0.0 a 0.7 b |
0.0 a 0.2 b |
0.0 a 1.2 b |
0.0 a 5.0 b |
0.0 a 2.2 b |
0.0 a 0.3 b |
0.0 a 1.0 b |
0.0 a 1.2 b |
0.0 a 30.3 b |
0.0 a 61.0 b |
0.0 a 71.4 b |
|
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 5.4 b |
0.0 a -6.6 b |
0.0 a -6.6 b |
0.0 a -0.1 b |
0.0 a -51.8 b |
0.0 a -50.2 b |
0.0 a 1.4 b |
0.0 a -166.0 b |
0.0 a -219.5 b |
0.0 a -69.4 b |
0.0 a 13.6 b |
0.0 a -7.1 b |
0.0 a -40.7 b |
0.0 a -13.5 b |
0.0 a 1.4 b |
0.0 a 56.0 b |
0.0 a 80.8 b |
|
MP2=FULL | 0.0 a 5.6 b |
0.0 a -6.9 b |
0.0 a -6.9 b |
0.0 a -0.2 b |
0.0 a -70.8 b |
0.0 a -68.9 b |
0.0 a 3.4 b |
0.0 a -110.6 b |
0.0 a -133.9 b |
0.0 a -188.4 b |
0.0 a 15.6 b |
0.0 a -5.3 b |
0.0 a -48.0 b |
0.0 a -2.2 b |
0.0 a 4.7 b |
0.0 a 57.2 b |
0.0 a 102.3 b |
||
ROMP2 | 0.0 a -49.5 b |
0.0 a 7.7 b |
0.0 a 7.7 b |
0.0 a 3.4 b |
0.0 a 4.1 b |
0.0 a 4.8 b |
0.0 a 18.6 b |
0.0 a 4.3 b |
0.0 a 4.4 b |
0.0 a 3.4 b |
0.0 a 12.7 b |
0.0 a 1.5 b |
0.0 a 9.7 b |
||||||
MP3 | 0.0 a -13.2 b |
0.0 a -5.3 b |
0.0 a -16.8 b |
0.0 a -18.2 b |
|||||||||||||||
MP3=FULL | 0.0 a -35.0 b |
0.0 a -35.0 b |
0.0 a -19.3 b |
0.0 a -345.5 b |
0.0 a -335.8 b |
0.0 a -12.0 b |
0.0 a -42.6 b |
0.0 a -43.7 b |
0.0 a -99.0 b |
0.0 a -3.9 b |
0.0 a -16.0 b |
0.0 a -340.4 b |
0.0 a -12.9 b |
0.0 a 26.2 b |
0.0 a 58.4 b |
||||
MP4 | 0.0 a -3.9 b |
0.0 a 0.2 b |
0.0 a -42.9 b |
0.0 a -72.7 b |
0.0 a 61.9 b |
||||||||||||||
MP4=FULL | 0.0 a -4.0 b |
0.0 a 3.9 b |
0.0 a -22.5 b |
0.0 a 34.5 b |
0.0 a 67.6 b |
||||||||||||||
B2PLYP | 0.0 a 5.6 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a -3.1 b |
0.0 a 1.1 b |
0.0 a 2.0 b |
0.0 a 5.2 b |
0.0 a 0.0 b |
0.0 a 0.2 b |
0.0 a 1.7 b |
0.0 a 9.9 b |
0.0 a 3.3 b |
0.0 a -0.3 b |
0.0 a 2.6 b |
0.0 a 6.4 b |
0.0 a 68.4 b |
|||
B2PLYP=FULL | 0.0 a 5.6 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a -3.1 b |
0.0 a 1.1 b |
0.0 a 2.0 b |
0.0 a 5.3 b |
0.0 a 0.1 b |
0.0 a 0.2 b |
0.0 a 1.8 b |
0.0 a 10.1 b |
0.0 a 3.4 b |
0.0 a -0.3 b |
0.0 a 3.1 b |
0.0 a 6.5 b |
0.0 a 86.6 b |
|||
B2PLYP=FULLultrafine | 0.0 a 5.6 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a -3.1 b |
0.0 a 2.0 b |
0.0 a 5.3 b |
0.0 a 0.1 b |
0.0 a 0.2 b |
0.0 a 1.8 b |
0.0 a 10.1 b |
0.0 a 3.4 b |
0.0 a 6.5 b |
|||||||
Configuration interaction | CID | 0.0 a -50.9 b |
0.0 a -50.9 b |
0.0 a -28.9 b |
0.0 a -115.8 b |
0.0 a -37.8 b |
0.0 a -12.3 b |
0.0 a -122.0 b |
0.0 a -22.4 b |
||||||||||
CISD | 0.0 a -32.8 b |
0.0 a -32.8 b |
0.0 a -24.6 b |
0.0 a -224.7 b |
0.0 a -36.7 b |
0.0 a -11.5 b |
0.0 a -217.6 b |
0.0 a -21.2 b |
|||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -6.3 b |
0.0 a -6.3 b |
0.0 a -10.4 b |
0.0 a -12.7 b |
0.0 a -12.4 b |
0.0 a -4.6 b |
0.0 a -15.4 b |
0.0 a -14.1 b |
0.0 a -23.6 b |
0.0 a -1.3 b |
0.0 a -7.4 b |
0.0 a -13.4 b |
0.0 a -8.8 b |
0.0 a 17.9 b |
0.0 a 64.7 b |
|||
QCISD(T) | 0.0 a -22.0 b |
0.0 a -22.7 b |
0.0 a 5.5 b |
0.0 a -2.5 b |
0.0 a -42.1 b |
0.0 a -2.7 b |
0.0 a 19.8 b |
0.0 a 48.4 b |
|||||||||||
QCISD(T)=FULL | 0.0 a -22.4 b |
0.0 a 1.2 b |
0.0 a 6.3 b |
0.0 a -40.8 b |
0.0 a 0.1 b |
0.0 a 1.1 b |
0.0 a 21.3 b |
0.0 a 54.8 b |
0.0 a 60.3 b |
||||||||||
Coupled Cluster | CCD | 0.0 a -25.3 b |
0.0 a -25.3 b |
0.0 a -16.4 b |
0.0 a -220.0 b |
0.0 a -14.7 b |
0.0 a -57.5 b |
0.0 a -58.4 b |
0.0 a -357.7 b |
0.0 a -7.1 b |
0.0 a -18.6 b |
0.0 a -134.5 b |
0.0 a -20.6 b |
0.0 a 26.0 b |
0.0 a 54.2 b |
||||
CCSD | 0.0 a -21.5 b |
0.0 a -21.3 b |
0.0 a -6.3 b |
0.0 a -24.4 b |
0.0 a -24.4 b |
0.0 a -52.1 b |
0.0 a -2.5 b |
0.0 a -9.6 b |
0.0 a -21.2 b |
0.0 a -10.8 b |
0.0 a -8.1 b |
0.0 a 18.1 b |
0.0 a 64.5 b |
||||||
CCSD=FULL | 0.0 a -27.0 b |
0.0 a -71.7 b |
0.0 a -1.7 b |
0.0 a -9.2 b |
0.0 a -22.9 b |
0.0 a -8.1 b |
0.0 a -7.3 b |
0.0 a 19.5 b |
0.0 a 71.1 b |
||||||||||
CCSD(T) | 0.0 a -58.0 b |
0.0 a -1.6 b |
0.0 a -53.2 b |
0.0 a -53.7 b |
0.0 a -65.6 b |
0.0 a 4.2 b |
0.0 a -6.1 b |
0.0 a -8.4 b |
0.0 a -2.0 b |
0.0 a 20.1 b |
0.0 a 52.5 b |
0.0 a 56.2 b |
|||||||
CCSD(T)=FULL | 0.0 a -60.7 b |
0.0 a 5.3 b |
0.0 a -5.2 b |
0.0 a -95.9 b |
0.0 a -2.6 b |
0.0 a -0.6 b |
0.0 a 21.5 b |
0.0 a 47.6 b |
0.0 a 60.6 b |
||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -71.1 b |
0.0 a -88.2 b |
0.0 a -44.2 b |
||||||
ROHF | 0.0 a -44.6 b |
|||||||||
density functional | BLYP | 0.0 a 8.6 b |
||||||||
B1B95 | 0.0 a 2.3 b |
|||||||||
B3LYP | 0.0 a -12.6 b |
0.0 a -6.3 b |
0.0 a -17.0 b |
0.0 a -7.9 b |
0.0 a -1.9 b |
0.0 a -1.9 b |
0.0 a 1.1 b |
|||
B3LYPultrafine | 0.0 a 1.1 b |
|||||||||
B3PW91 | 0.0 a 0.5 b |
|||||||||
mPW1PW91 | 0.0 a -1.9 b |
|||||||||
M06-2X | 0.0 a -1.5 b |
|||||||||
PBEPBE | 0.0 a 9.4 b |
|||||||||
PBEPBEultrafine | 0.0 a 9.4 b |
|||||||||
PBE1PBE | 0.0 a -1.1 b |
|||||||||
HSEh1PBE | 0.0 a -1.2 b |
|||||||||
TPSSh | 0.0 a 0.2 b |
|||||||||
wB97X-D | 0.0 a -17.3 b |
0.0 a -10.0 b |
0.0 a -20.8 b |
0.0 a -10.6 b |
0.0 a -8.5 b |
0.0 a -8.6 b |
0.0 a -4.8 b |
|||
B97D3 | 0.0 a 2.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 1.5 b |
0.0 a -7.7 b |
0.0 a -2.9 b |
0.0 a -282.4 b |
0.0 a 7.8 b |
0.0 a 7.7 b |
0.0 a -2.1 b |
||
MP2=FULL | 0.0 a 0.5 b |
|||||||||
ROMP2 | 0.0 a 13.8 b |
|||||||||
MP3 | 0.0 a -13.5 b |
|||||||||
MP3=FULL | 0.0 a -12.2 b |
|||||||||
MP4 | 0.0 a -30.0 b |
|||||||||
MP4=FULL | 0.0 a -19.7 b |
|||||||||
B2PLYP | 0.0 a 4.9 b |
|||||||||
B2PLYP=FULL | 0.0 a 5.0 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 5.0 b |
|||||||||
Configuration interaction | CID | 0.0 a -18.7 b |
||||||||
CISD | 0.0 a -17.7 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -6.6 b |
||||||||
QCISD(T) | 0.0 a -0.1 b |
|||||||||
QCISD(T)=FULL | 0.0 a 0.5 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -15.6 b |
||||||||
CCSD | 0.0 a -8.2 b |
|||||||||
CCSD=FULL | 0.0 a -7.7 b |
|||||||||
CCSD(T) | 0.0 a -3.4 b |
|||||||||
CCSD(T)=FULL | 0.0 a -2.1 b |