Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CCH | 74997 | propyne | 0.0 | |
b | CH2CCH2 | 463490 | allene | 5.5 | |
c | C3H4 | 2781853 | cyclopropene | 91.6 |
semi-empirical | AM1 | 0.0 a 9.6 b |
---|---|---|
PM3 | 0.0 a 171.8 b |
|
PM6 | 0.0 a -34.4 b |
|
MNDOd | 0.0 a 261.8 b |
|
composite | G1 | 0.0 a 1.6 b 101.9 c |
G2MP2 | 0.0 a 0.8 b 98.4 c |
|
G2 | 0.0 a 1.5 b 99.0 c |
|
G3 | 0.0 a 0.9 b 101.7 c |
|
G3B3 | 0.0 a 3.0 b 102.6 c |
|
G3MP2 | 0.0 a -1.1 b |
|
G4 | 0.0 a 3.0 b 101.1 c |
|
CBS-Q | 0.0 a -3.2 b 106.4 c |
|
molecular mechanics | MM3 | 0.0 a -470.9 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 | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | b c |
b c |
b c |
b c |
0.0 a 6.5 b 107.9 c |
b c |
0.0 a 3.9 b 110.5 c |
b c |
b c |
b c |
b c |
0.0 a 8.1 b 118.2 c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a 6.1 b |
NC |
b c |
b c |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
|||||||||||||||||
BLYP | b c |
b c |
b c |
b c |
0.0 a -18.1 b 91.2 c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -14.0 b |
b c |
b c |
||||
B1B95 | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -7.8 b |
b c |
b c |
||||
B3LYP | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -9.4 b 100.8 c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -9.7 b |
NC |
b c |
b c |
|
B3LYPultrafine | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -9.8 b 99.5 c |
b c |
b c |
|||||||||
B3PW91 | b c |
c |
c |
c |
c |
c |
c |
c |
b c |
b c |
b c |
b c |
c |
c |
b c |
b c |
0.0 a -9.5 b |
b c |
b c |
||||
mPW1PW91 | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -8.6 b |
b c |
b c |
||||
M06-2X | b c |
b c |
b c |
b c |
0.0 a -1.9 b 76.8 c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
|||||
PBEPBE | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -14.2 b |
NC |
b c |
b c |
|||
PBEPBEultrafine | b c |
0.0 a -17.7 b 71.7 c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
|||||||||
PBE1PBE | b c |
b c |
b c |
b c |
0.0 a -11.2 b 71.6 c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
|||||
HSEh1PBE | b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -12.0 b 75.5 c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
|||||
TPSSh | b c |
b c |
b c |
b c |
0.0 a -14.0 b 72.4 c |
b c |
0.0 a -14.4 b 75.1 c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a -11.3 b 80.8 c |
b c |
b c |
b c |
b c |
b c |
b c |
|||
wB97X-D | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b |
b c |
b c |
|||
B97D3 | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b |
b c |
b 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | b c |
b c |
b c |
b c |
0.0 a 20.4 b 97.4 c |
b c |
b c |
0.0 a 22.9 b 104.0 c |
b c |
b c |
b c |
0.0 a 20.1 b 102.1 c |
b c |
0.0 a 18.3 b 100.0 c |
b c |
b c |
b c |
b |
0.0 a 18.3 b |
NC |
b c |
b c |
MP2=FULL | b c |
b c |
b c |
b c |
0.0 a 20.3 b 97.6 c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
0.0 a 17.5 b 98.1 c |
b c |
b c |
b c |
b c |
NC |
b c |
b c |
||
MP3 | c |
0.0 a 70.4 c |
c |
c |
c |
c |
c |
||||||||||||||||
MP3=FULL | c |
c |
c |
0.0 a 3.0 b 89.9 c |
c |
b c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||||
MP4 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||||||||||
MP4=FULL | c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||||||||||
B2PLYP | b c |
b c |
b c |
b c |
0.0 a 0.8 b 95.3 c |
b c |
b c |
b c |
NC NC |
b c |
b c |
b c |
b c |
0.0 a 1.7 b 102.2 c |
b c |
b c |
b c |
b c |
|||||
B2PLYP=FULL | b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
b c |
|||||
Configuration interaction | CID | c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||||||||||
CISD | c |
c |
c |
c |
c |
c |
c |
c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c |
c |
c |
0.0 a 96.9 c |
c |
c |
c |
c |
c |
c |
c |
0.0 a 97.1 c |
c |
c |
c |
NC |
c |
|||||
QCISD(T) | c |
c |
c |
c |
c |
c |
c |
||||||||||||||||
QCISD(T)=FULL | c |
c |
c |
c |
c |
c |
c |
c |
|||||||||||||||
Coupled Cluster | CCD | c |
c |
c |
0.0 a 94.2 c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
CCSD | 0.0 a 95.8 c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||||||
CCSD=FULL | c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||||||||||
CCSD(T) | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
NC |
c |
||||||||
CCSD(T)=FULL | c |
c |
c |
c |
c |
c |
c |
NC |
c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c |
b c |
b c |
b c |
b c |
b c |
b c |
||
density functional | BLYP | b c |
||||||||
B1B95 | 0.0 a -14.7 b |
b c |
||||||||
B3LYP | b c |
b c |
b c |
c |
b c |
b c |
b c |
|||
B3LYPultrafine | b c |
|||||||||
B3PW91 | b c |
|||||||||
mPW1PW91 | b c |
|||||||||
M06-2X | b c |
|||||||||
PBEPBE | b c |
|||||||||
PBEPBEultrafine | b c |
|||||||||
PBE1PBE | b c |
|||||||||
HSEh1PBE | b c |
|||||||||
TPSSh | b c |
|||||||||
wB97X-D | b c |
b c |
b c |
b c |
b c |
b c |
b c |
|||
B97D3 | b c |
|||||||||
Moller Plesset perturbation | MP2 | b c |
b c |
b c |
b c |
b c |
b c |
b c |
||
MP2=FULL | b c |
|||||||||
MP3 | c |
|||||||||
MP3=FULL | c |
|||||||||
MP4 | c |
|||||||||
MP4=FULL | c |
|||||||||
B2PLYP | b c |
|||||||||
B2PLYP=FULL | b c |
|||||||||
Configuration interaction | CID | c |
||||||||
CISD | c |
|||||||||
Quadratic configuration interaction | QCISD | c |
||||||||
QCISD(T) | c |
|||||||||
QCISD(T)=FULL | c |
|||||||||
Coupled Cluster | CCD | c |
||||||||
CCSD | c |
|||||||||
CCSD=FULL | c |
|||||||||
CCSD(T) | c |
|||||||||
CCSD(T)=FULL | c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 15.1 b |
||||
MP2FC// B3LYP/6-31G* | 0.0 a 18.3 b |
|||||
MP2FC// MP2FC/6-31G* | 0.0 a 20.1 b |
0.0 a 19.4 b |
0.0 a 20.0 b |
0.0 a 20.0 b |
||
MP4// HF/6-31G* | 0.0 a 1.0 b |
0.0 a 6.5 b |
||||
MP4// B3LYP/6-31G* | 0.0 a 9.1 b |
|||||
MP4// MP2/6-31G* | 0.0 a 7.0 b |
0.0 a 10.7 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 4.2 b |
0.0 a -0.1 b |
0.0 a 3.5 b |
0.0 a -2.1 b |
0.0 a 3.5 b |
CCSD(T)// HF/6-31G* | 0.0 a 1.9 b |
|||||
CCSD// B3LYP/6-31G* | 0.0 a 5.4 b |
0.0 a 2.3 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
||
CCSD(T)// B3LYP/6-31G* | 0.0 a 3.8 b |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 3.8 b |
0.0 a 3.8 b |
||||
CCSD// MP2FC/6-31G* | 0.0 a 6.0 b |
0.0 a 4.0 b |
0.0 a 5.5 b |
0.0 a 2.0 b |
0.0 a 5.5 b |
|
CCSD(T)// MP2FC/6-31G* | 0.0 a 3.4 b |
0.0 a 4.8 b |
0.0 a 1.2 b |
0.0 a 4.8 b |