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 | CHCl2CHF2 | 471432 | 1,1-dichloro-2,2-difluoroethane | ||
b | CHFClCHFCl | 33489304 | 1,2-dichloro-1,2-difluoroethane RR | ||
c | CHFClCHClF | 33579372 | ethane, 1,2-dichloro-1,2-difluoro- |
composite | G2 | 0.0 a 15.2 b 14.9 c |
---|---|---|
G3 | 0.0 a 16.0 b 15.5 c |
|
G3B3 | 0.0 a 16.3 b 15.8 c |
|
G4 | 0.0 a 16.8 b 16.8 c |
|
CBS-Q | 0.0 a 18.9 b 16.7 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -1.9 b -7.3 c |
0.0 a 44.8 b 31.5 c |
0.0 a 38.4 b 30.0 c |
0.0 a 23.1 b 15.5 c |
0.0 a 23.4 b 18.7 c |
0.0 a 23.3 b 18.6 c |
0.0 a 16.9 b 15.1 c |
0.0 a 22.3 b 18.9 c |
0.0 a 21.9 b 18.7 c |
0.0 a 21.4 b 16.8 c |
0.0 a 18.3 b 15.9 c |
0.0 a 22.7 b 19.6 c |
0.0 a 18.6 b 16.2 c |
0.0 a 16.0 b 14.3 c |
0.0 a 17.8 b 15.5 c |
0.0 a 18.2 b 16.0 c |
|
density functional | LSDA | 0.0 a -24.2 b -30.9 c |
0.0 a 30.9 b 25.7 c |
0.0 a 18.1 b 13.5 c |
0.0 a 17.9 b 14.9 c |
0.0 a 17.7 b 14.9 c |
0.0 a 11.3 b 10.8 c |
0.0 a 18.1 b 16.0 c |
0.0 a 17.8 b 15.9 c |
0.0 a 15.6 b 12.4 c |
0.0 a 12.6 b 11.4 c |
0.0 a 16.6 b 14.9 c |
0.0 a 13.5 b 12.5 c |
0.0 a 11.1 b 10.8 c |
0.0 a 12.2 b 11.3 c |
|||
BLYP | 0.0 a -23.0 b -30.6 c |
0.0 a 23.9 b 11.5 c |
0.0 a 26.2 b 18.6 c |
0.0 a 15.5 b 9.4 c |
0.0 a 15.5 b 11.0 c |
0.0 a 15.1 b 10.7 c |
0.0 a 9.6 b 7.9 c |
0.0 a 15.0 b 11.5 c |
0.0 a 14.7 b 11.4 c |
0.0 a 12.9 b 8.2 c |
0.0 a 10.3 b 8.2 c |
0.0 a 13.7 b 10.8 c |
0.0 a 11.1 b 9.1 c |
0.0 a 8.9 b 7.3 c |
0.0 a 9.9 b 8.0 c |
|||
B1B95 | 0.0 a -14.7 b -21.0 c |
0.0 a 31.8 b 26.2 c |
0.0 a 19.1 b 13.7 c |
0.0 a 19.1 b 15.4 c |
0.0 a 19.1 b 15.4 c |
0.0 a 12.7 b 11.7 c |
0.0 a 18.4 b 15.8 c |
0.0 a 18.1 b 15.7 c |
0.0 a 16.7 b 13.1 c |
0.0 a 13.9 b 12.3 c |
0.0 a 17.9 b 15.7 c |
0.0 a 14.6 b 13.1 c |
0.0 a 12.2 b 11.6 c |
0.0 a 13.6 b 12.3 c |
||||
B3LYP | 0.0 a -16.5 b -23.1 c |
0.0 a 30.7 b 18.7 c |
0.0 a 30.3 b 22.8 c |
0.0 a 18.0 b 11.8 c |
0.0 a 17.7 b 13.4 c |
0.0 a 17.6 b 13.3 c |
0.0 a 11.6 b 10.0 c |
0.0 a 17.2 b 13.9 c |
0.0 a 16.9 b 13.8 c |
0.0 a 15.4 b 11.0 c |
0.0 a 12.5 b 10.4 c |
0.0 a 16.4 b 13.5 c |
0.0 a 13.3 b 11.3 c |
0.0 a 11.0 b 9.5 c |
0.0 a 12.1 b 10.3 c |
|||
B3LYPultrafine | 0.0 a 30.6 b 18.6 c |
0.0 a 17.7 b 13.4 c |
0.0 a 17.5 b 13.3 c |
0.0 a 11.5 b 10.0 c |
0.0 a 17.2 b 13.9 c |
0.0 a 12.4 b 10.4 c |
0.0 a 16.4 b 13.6 c |
0.0 a 13.2 b 11.3 c |
0.0 a 11.0 b 9.5 c |
0.0 a 12.0 b 10.2 c |
||||||||
B3PW91 | 0.0 a -16.0 b -22.5 c |
0.0 a 32.8 b 22.3 c |
0.0 a 31.7 b 25.6 c |
0.0 a 18.7 b 13.2 c |
0.0 a 18.6 b 14.9 c |
0.0 a 18.4 b 14.9 c |
0.0 a 12.3 b 11.3 c |
0.0 a 17.9 b 15.3 c |
0.0 a 17.6 b 15.2 c |
0.0 a 15.9 b 12.3 c |
0.0 a 13.2 b 11.6 c |
0.0 a 17.3 b 15.1 c |
0.0 a 13.9 b 12.3 c |
0.0 a 11.7 b 10.9 c |
0.0 a 12.8 b 11.4 c |
|||
mPW1PW91 | 0.0 a -14.4 b -20.7 c |
0.0 a 34.4 b 23.7 c |
0.0 a 32.6 b 26.2 c |
0.0 a 19.2 b 13.5 c |
0.0 a 19.1 b 15.3 c |
0.0 a 19.0 b 15.3 c |
0.0 a 12.7 b 11.7 c |
0.0 a 18.3 b 15.5 c |
0.0 a 18.0 b 15.4 c |
0.0 a 16.6 b 12.8 c |
0.0 a 13.8 b 12.1 c |
0.0 a 17.9 b 15.6 c |
0.0 a 14.4 b 12.8 c |
0.0 a 12.1 b 11.5 c |
0.0 a 13.4 b 12.0 c |
|||
M06-2X | 0.0 a -11.5 b -17.7 c |
0.0 a 37.4 b 26.4 c |
0.0 a 32.9 b 26.8 c |
0.0 a 20.0 b 14.6 c |
0.0 a 20.4 b 16.8 c |
0.0 a 20.4 b 16.7 c |
0.0 a 14.3 b 13.6 c |
0.0 a 20.1 b 17.3 c |
0.0 a 19.9 b 17.2 c |
0.0 a 19.1 b 15.3 c |
NC NC |
0.0 a 15.8 b 14.1 c |
0.0 a 19.6 b 17.3 c |
0.0 a 16.9 b 15.2 c |
0.0 a 13.9 b 13.3 c |
0.0 a 15.9 b 14.5 c |
||
PBEPBE | 0.0 a -22.5 b -29.6 c |
0.0 a 27.1 b 16.6 c |
0.0 a 28.5 b 22.4 c |
0.0 a 16.7 b 11.4 c |
0.0 a 16.5 b 12.8 c |
0.0 a 16.4 b 12.8 c |
0.0 a 10.4 b 9.4 c |
0.0 a 16.0 b 13.3 c |
0.0 a 15.7 b 13.2 c |
0.0 a 13.9 b 10.0 c |
0.0 a 11.4 b 9.7 c |
0.0 a 15.0 b 12.8 c |
0.0 a 12.0 b 10.5 c |
0.0 a 9.8 b 9.0 c |
0.0 a 10.9 b 9.6 c |
|||
PBEPBEultrafine | 0.0 a 27.0 b 16.6 c |
0.0 a 16.5 b 12.8 c |
0.0 a 16.3 b 12.8 c |
0.0 a 10.3 b 9.4 c |
0.0 a 16.0 b 13.3 c |
0.0 a 11.2 b 9.7 c |
0.0 a 15.0 b 12.9 c |
0.0 a 11.9 b 10.5 c |
0.0 a 9.8 b 9.1 c |
0.0 a 10.8 b 9.5 c |
||||||||
PBE1PBE | 0.0 a -14.7 b -20.9 c |
0.0 a 32.9 b 26.5 c |
0.0 a 19.4 b 13.8 c |
0.0 a 19.3 b 15.5 c |
0.0 a 19.3 b 15.5 c |
0.0 a 12.8 b 11.8 c |
0.0 a 18.5 b 15.8 c |
0.0 a 18.2 b 15.6 c |
0.0 a 16.8 b 13.0 c |
0.0 a 13.9 b 12.3 c |
0.0 a 18.1 b 15.8 c |
0.0 a 14.5 b 13.0 c |
0.0 a 12.2 b 11.5 c |
0.0 a 13.5 b 12.1 c |
||||
HSEh1PBE | 0.0 a -14.8 b -21.0 c |
0.0 a 34.2 b 23.6 c |
0.0 a 32.7 b 26.4 c |
0.0 a 19.3 b 13.7 c |
0.0 a 19.2 b 15.4 c |
0.0 a 19.0 b 15.4 c |
0.0 a 12.6 b 11.7 c |
0.0 a 18.3 b 15.7 c |
0.0 a 18.0 b 15.6 c |
0.0 a 16.7 b 13.0 c |
0.0 a 13.7 b 12.1 c |
0.0 a 17.9 b 15.7 c |
0.0 a 14.4 b 12.9 c |
0.0 a 12.1 b 11.4 c |
0.0 a 13.3 b 11.9 c |
|||
TPSSh | 0.0 a 30.4 b 20.1 c |
0.0 a 30.2 b 24.2 c |
0.0 a 17.6 b 12.1 c |
0.0 a 17.5 b 13.8 c |
0.0 a 17.3 b 13.7 c |
0.0 a 11.3 b 10.4 c |
0.0 a 16.6 b 14.0 c |
0.0 a 12.2 b 10.6 c |
0.0 a 16.2 b 14.0 c |
0.0 a 12.8 b 11.3 c |
0.0 a 10.7 b 10.0 c |
0.0 a 11.8 b 10.5 c |
||||||
wB97X-D | 0.0 a -13.0 b -18.3 c |
0.0 a 34.5 b 25.9 c |
0.0 a 32.3 b 27.6 c |
0.0 a 19.0 b 14.5 c |
0.0 a 19.0 b 16.1 c |
0.0 a 18.9 b 16.1 c |
0.0 a 12.7 b 12.3 c |
0.0 a 18.2 b 16.5 c |
0.0 a 17.8 b 16.3 c |
0.0 a 16.5 b 13.6 c |
0.0 a 13.6 b 12.5 c |
0.0 a 17.7 b 16.3 c |
0.0 a 14.2 b 13.1 c |
0.0 a 12.0 b 11.9 c |
0.0 a 13.2 b 12.2 c |
|||
B97D3 | 0.0 a 11.3 b 11.4 c |
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -3.3 b -8.4 c |
0.0 a 39.4 b 29.0 c |
0.0 a 36.6 b 30.6 c |
0.0 a 20.7 b 15.5 c |
0.0 a 21.5 b 18.0 c |
0.0 a 21.6 b 18.0 c |
0.0 a 13.7 b 12.4 c |
0.0 a 23.2 b 20.5 c |
0.0 a 23.0 b 20.4 c |
0.0 a 22.0 b 18.2 c |
0.0 a 16.7 b 15.8 c |
0.0 a 23.4 b 21.4 c |
0.0 a 18.5 b 18.3 c |
0.0 a 15.0 b 15.0 c |
0.0 a 16.6 b 16.8 c |
||
MP2=FULL | 0.0 a -3.3 b -8.3 c |
0.0 a 39.5 b 29.1 c |
0.0 a 36.7 b 30.8 c |
0.0 a 20.8 b 15.6 c |
0.0 a 21.6 b 18.1 c |
0.0 a 21.7 b 18.2 c |
0.0 a 13.5 b 12.2 c |
0.0 a 23.3 b 20.7 c |
0.0 a 23.1 b 20.5 c |
0.0 a 22.1 b 18.2 c |
0.0 a 16.8 b 15.9 c |
0.0 a 23.5 b 21.5 c |
0.0 a 18.9 b 18.6 c |
0.0 a 15.1 b 15.0 c |
0.0 a 16.7 b 16.8 c |
|||
MP3 | 0.0 a 20.0 b 16.2 c |
0.0 a 13.2 b 11.4 c |
0.0 a 15.6 b 14.0 c |
0.0 a 21.5 b 18.8 c |
0.0 a 17.0 b 15.7 c |
|||||||||||||
MP3=FULL | 0.0 a 38.6 b 27.8 c |
0.0 a 34.0 b 27.5 c |
0.0 a 18.9 b 13.0 c |
0.0 a 20.1 b 16.3 c |
0.0 a 20.2 b 16.3 c |
0.0 a 13.1 b 11.2 c |
0.0 a 21.4 b 18.3 c |
0.0 a 21.2 b 18.1 c |
0.0 a 20.0 b 15.5 c |
0.0 a 15.6 b 14.1 c |
0.0 a 21.6 b 18.8 c |
0.0 a 17.4 b 16.0 c |
0.0 a 13.8 b 12.7 c |
|||||
MP4 | 0.0 a 36.6 b 26.5 c |
0.0 a 16.7 c |
0.0 a 21.1 b 18.5 c |
0.0 a 15.1 b 14.2 c |
0.0 a 21.4 b 19.4 c |
0.0 a 16.7 b 16.2 c |
0.0 a 12.7 c |
|||||||||||
MP4=FULL | 0.0 a 36.7 b 26.6 c |
0.0 a 20.3 b 16.9 c |
0.0 a 21.3 b 18.7 c |
0.0 a 21.5 b 19.5 c |
NC NC |
|||||||||||||
B2PLYP | 0.0 a -10.6 b -16.4 c |
0.0 a 34.6 b 23.1 c |
0.0 a 33.1 b 26.0 c |
0.0 a 19.4 b 13.6 c |
0.0 a 19.5 b 15.5 c |
0.0 a 19.4 b 15.5 c |
0.0 a 12.6 b 11.2 c |
0.0 a 19.5 b 16.5 c |
0.0 a 19.3 b 16.4 c |
0.0 a 18.1 b 13.9 c |
0.0 a 14.2 b 12.7 c |
0.0 a 19.1 b 16.6 c |
0.0 a 15.3 b 14.0 c |
0.0 a 12.6 b 11.7 c |
0.0 a 13.8 b 12.8 c |
|||
B2PLYP=FULL | 0.0 a -10.5 b -16.4 c |
0.0 a 34.6 b 23.1 c |
0.0 a 33.1 b 26.1 c |
0.0 a 19.4 b 13.6 c |
0.0 a 19.5 b 15.6 c |
0.0 a 19.5 b 15.5 c |
0.0 a 12.5 b 11.2 c |
0.0 a 19.6 b 16.6 c |
0.0 a 19.3 b 16.4 c |
0.0 a 18.1 b 13.9 c |
0.0 a 14.2 b 12.7 c |
0.0 a 19.1 b 16.6 c |
0.0 a 15.4 b 14.1 c |
0.0 a 12.6 b 11.7 c |
0.0 a 13.9 b 12.8 c |
|||
B2PLYP=FULLultrafine | 0.0 a -10.6 b -16.4 c |
0.0 a 34.5 b 23.1 c |
0.0 a 33.0 b 26.0 c |
0.0 a 19.4 b 13.6 c |
NC NC |
0.0 a 19.4 b 15.5 c |
0.0 a 12.5 b 11.1 c |
0.0 a 19.5 b 16.5 c |
0.0 a 19.3 b 16.4 c |
0.0 a 18.1 b 13.9 c |
0.0 a 14.2 b 12.6 c |
NC NC |
NC NC |
0.0 a 12.6 b 11.7 c |
||||
Configuration interaction | CID | 0.0 a 41.0 b 29.6 c |
0.0 a 36.5 b 29.5 c |
0.0 a 20.5 b 14.2 c |
0.0 a 21.9 b 17.9 c |
0.0 a 22.2 b 19.2 c |
||||||||||||
CISD | 0.0 a 40.7 b 29.4 c |
0.0 a 36.5 b 29.4 c |
0.0 a 20.5 b 14.2 c |
0.0 a 21.9 b 17.9 c |
0.0 a 22.2 b 19.1 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 37.9 b 27.4 c |
0.0 a 34.4 b 28.2 c |
0.0 a 19.3 b 13.7 c |
0.0 a 20.5 b 16.8 c |
0.0 a 20.5 b 16.8 c |
0.0 a 13.0 b 11.5 c |
0.0 a 21.5 b 18.7 c |
0.0 a 21.3 b 18.5 c |
0.0 a 20.3 b 16.3 c |
0.0 a 15.7 b 14.5 c |
0.0 a 21.6 b 19.3 c |
0.0 a 17.2 b 16.2 c |
0.0 a 13.7 b 13.1 c |
||||
QCISD(T) | 0.0 a 20.3 b 16.7 c |
0.0 a 21.3 b 18.5 c |
0.0 a 15.4 b 14.2 c |
0.0 a 21.5 b 19.2 c |
0.0 a 16.8 b 16.0 c |
0.0 a 13.5 b 13.0 c |
||||||||||||
QCISD(T)=FULL | 0.0 a 20.4 b 16.9 c |
NC NC |
0.0 a 21.6 b 19.3 c |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a 39.3 b 28.5 c |
0.0 a 35.0 b 28.5 c |
0.0 a 19.8 b 13.9 c |
0.0 a 20.8 b 17.0 c |
0.0 a 20.9 b 17.0 c |
0.0 a 13.7 b 12.0 c |
0.0 a 22.0 b 19.0 c |
0.0 a 21.8 b 18.8 c |
0.0 a 20.8 b 16.7 c |
0.0 a 16.3 b 14.9 c |
0.0 a 22.3 b 19.8 c |
0.0 a 17.8 b 16.7 c |
0.0 a 14.3 b 13.6 c |
||||
CCSD | 0.0 a 20.7 b 17.0 c |
0.0 a 20.6 b 16.5 c |
0.0 a 16.0 b 14.7 c |
0.0 a 21.9 b 19.5 c |
0.0 a 17.5 b 16.5 c |
0.0 a 14.0 b 13.4 c |
||||||||||||
CCSD=FULL | 0.0 a 20.8 b 17.1 c |
0.0 a 20.7 b 16.5 c |
0.0 a 16.1 b 14.8 c |
0.0 a 22.0 b 19.6 c |
0.0 a 17.9 b 16.8 c |
0.0 a 14.2 b 13.4 c |
||||||||||||
CCSD(T) | 0.0 a 20.4 b 16.8 c |
0.0 a 20.5 b |
0.0 a 21.4 b 18.6 c |
0.0 a 15.5 b 14.3 c |
0.0 a 21.6 b 19.3 c |
0.0 a 13.7 b 13.1 c |
||||||||||||
CCSD(T)=FULL | 0.0 a 20.5 b 16.9 c |
0.0 a 15.6 b |
0.0 a 21.7 b |
0.0 a 13.8 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 13.3 b 9.4 c |
0.0 a 17.5 b 14.8 c |
0.0 a 13.7 b 9.9 c |
0.0 a 16.8 b 14.2 c |
0.0 a 14.7 b 11.6 c |
0.0 a 16.0 b 13.4 c |
0.0 a 18.5 b 16.5 c |
||
density functional | B3LYP | 0.0 a 10.1 b 7.4 c |
0.0 a 13.3 b 11.3 c |
0.0 a 10.4 b 7.5 c |
0.0 a 12.6 b 10.3 c |
0.0 a 11.2 b 8.9 c |
0.0 a 11.6 b 9.7 c |
0.0 a 13.1 b 11.4 c |
||
PBEPBE | 0.0 a 11.8 b 10.6 c |
|||||||||
wB97X-D | 0.0 a 10.5 b 8.4 c |
0.0 a 14.1 b 12.8 c |
0.0 a 10.7 b 8.5 c |
0.0 a 13.3 b 12.0 c |
0.0 a 11.4 b 10.2 c |
0.0 a 12.4 b 11.7 c |
||||
Moller Plesset perturbation | MP2 | 0.0 a 12.4 b 9.4 c |
0.0 a 17.1 b 14.7 c |
0.0 a 13.0 b 10.3 c |
0.0 a 16.5 b 15.0 c |
0.0 a 13.6 b 11.9 c |
0.0 a 16.0 b 14.8 c |
0.0 a 18.1 b 18.0 c |