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 | CH2CH2Cl | 16519996 | 2-chloroethyl radical | ||
b | CHClCH3 | 16520131 | 1-chloroethyl radical |
composite | G2 | 0.0 a -16.2 b |
---|---|---|
G3 | 0.0 a -15.6 b |
|
G3B3 | 0.0 a -17.9 b |
|
G4 | 0.0 a -19.0 b |
|
CBS-Q | 0.0 a -15.8 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -16.3 b |
0.0 a 15.2 b |
0.0 a -6.8 b |
0.0 a 9.1 b |
0.0 a -9.0 b |
0.0 a -9.0 b |
0.0 a -7.4 b |
0.0 a -6.1 b |
0.0 a -5.9 b |
0.0 a -9.7 b |
0.0 a -9.1 b |
0.0 a -5.2 b |
0.0 a -8.3 b |
0.0 a -8.2 b |
0.0 a -5.4 b |
0.0 a -7.7 b |
0.0 a -7.7 b |
ROHF | 0.0 a 10.7 b |
0.0 a -6.8 b |
0.0 a 6.7 b |
0.0 a -9.0 b |
0.0 a -8.9 b |
0.0 a -7.4 b |
0.0 a -6.2 b |
0.0 a -5.8 b |
0.0 a -8.3 b |
0.0 a -5.1 b |
0.0 a -8.4 b |
0.0 a -7.7 b |
0.0 a -5.3 b |
0.0 a -7.2 b |
||||
density functional | LSDA | 0.0 a -20.9 b |
0.0 a -24.9 b |
0.0 a -4.7 b |
0.0 a -28.5 b |
0.0 a -28.8 b |
0.0 a -27.8 b |
0.0 a -25.9 b |
0.0 a -26.1 b |
0.0 a -31.1 b |
0.0 a -32.1 b |
0.0 a -26.1 b |
0.0 a -29.6 b |
0.0 a -30.2 b |
0.0 a -26.8 b |
0.0 a -29.6 b |
||
BLYP | 0.0 a -14.1 b |
0.0 a 21.3 b |
0.0 a -6.7 b |
0.0 a -12.1 b |
0.0 a -12.2 b |
0.0 a -10.6 b |
0.0 a -9.0 b |
0.0 a -8.9 b |
0.0 a -14.5 b |
0.0 a -14.6 b |
0.0 a -9.1 b |
0.0 a -13.9 b |
0.0 a -13.0 b |
0.0 a -10.2 b |
0.0 a -11.9 b |
|||
B1B95 | 0.0 a -20.2 b |
0.0 a -17.7 b |
0.0 a 0.7 b |
0.0 a -21.4 b |
0.0 a -21.4 b |
0.0 a -20.2 b |
0.0 a -18.7 b |
0.0 a -18.7 b |
0.0 a -23.0 b |
0.0 a -23.1 b |
0.0 a -18.1 b |
0.0 a -21.9 b |
0.0 a -21.6 b |
0.0 a -18.7 b |
0.0 a -20.9 b |
|||
B3LYP | 0.0 a -16.2 b |
0.0 a 14.8 b |
0.0 a -11.6 b |
0.0 a 7.8 b |
0.0 a -15.3 b |
0.0 a -15.5 b |
0.0 a -13.9 b |
0.0 a -12.6 b |
0.0 a -12.5 b |
0.0 a -17.2 b |
0.0 a -17.4 b |
0.0 a -12.3 b |
0.0 a -16.2 b |
0.0 a -16.0 b |
0.0 a -12.9 b |
0.0 a -15.1 b |
||
B3LYPultrafine | 0.0 a 14.8 b |
0.0 a -15.4 b |
0.0 a -15.5 b |
0.0 a -14.0 b |
0.0 a -12.6 b |
0.0 a -17.4 b |
0.0 a -12.3 b |
0.0 a -16.3 b |
0.0 a -16.0 b |
0.0 a -13.0 b |
0.0 a -15.1 b |
|||||||
B3PW91 | 0.0 a -17.1 b |
0.0 a 9.9 b |
0.0 a -14.9 b |
0.0 a 2.8 b |
0.0 a -18.3 b |
0.0 a -18.6 b |
0.0 a -17.3 b |
0.0 a -15.9 b |
0.0 a -16.0 b |
0.0 a -20.3 b |
0.0 a -20.8 b |
0.0 a -15.6 b |
0.0 a -18.8 b |
0.0 a -19.2 b |
0.0 a -15.9 b |
0.0 a -18.6 b |
||
mPW1PW91 | 0.0 a -17.4 b |
0.0 a 8.9 b |
0.0 a -15.4 b |
0.0 a 1.9 b |
0.0 a -18.6 b |
0.0 a -18.8 b |
0.0 a -17.5 b |
0.0 a -16.2 b |
0.0 a -16.3 b |
0.0 a -20.4 b |
0.0 a -20.8 b |
0.0 a -15.9 b |
0.0 a -19.0 b |
0.0 a -19.4 b |
0.0 a -16.0 b |
0.0 a -18.8 b |
||
M06-2X | 0.0 a -17.2 b |
0.0 a 11.2 b |
0.0 a -10.6 b |
0.0 a 5.0 b |
0.0 a -13.7 b |
0.0 a -13.7 b |
0.0 a -12.1 b |
0.0 a -10.6 b |
0.0 a -10.5 b |
0.0 a -15.7 b |
0.0 a -9.9 b |
0.0 a -14.2 b |
0.0 a -10.7 b |
0.0 a -13.6 b |
||||
PBEPBE | 0.0 a -16.5 b |
0.0 a 11.3 b |
0.0 a -14.4 b |
0.0 a 4.2 b |
0.0 a -19.0 b |
0.0 a -19.2 b |
0.0 a -18.0 b |
0.0 a -16.4 b |
0.0 a -16.6 b |
0.0 a -21.3 b |
0.0 a -21.8 b |
0.0 a -16.6 b |
0.0 a -20.4 b |
0.0 a -20.3 b |
0.0 a -17.2 b |
0.0 a -19.4 b |
||
PBEPBEultrafine | 0.0 a 11.4 b |
0.0 a -19.0 b |
0.0 a -19.3 b |
0.0 a -18.1 b |
0.0 a -16.5 b |
0.0 a -21.8 b |
0.0 a -16.6 b |
0.0 a -20.5 b |
0.0 a -20.3 b |
0.0 a -17.3 b |
0.0 a -19.5 b |
|||||||
PBE1PBE | 0.0 a -18.0 b |
0.0 a -16.4 b |
0.0 a 1.0 b |
0.0 a -19.5 b |
0.0 a -19.5 b |
0.0 a -18.5 b |
0.0 a -17.1 b |
0.0 a -17.2 b |
0.0 a -21.4 b |
0.0 a -21.7 b |
0.0 a -16.8 b |
0.0 a -20.1 b |
0.0 a -20.4 b |
0.0 a -17.0 b |
0.0 a -19.7 b |
|||
HSEh1PBE | 0.0 a -17.7 b |
0.0 a 8.7 b |
0.0 a -16.0 b |
0.0 a 1.6 b |
0.0 a -19.2 b |
0.0 a -19.4 b |
0.0 a -18.1 b |
0.0 a -16.6 b |
0.0 a -16.7 b |
0.0 a -21.0 b |
0.0 a -21.3 b |
0.0 a -16.3 b |
0.0 a -19.7 b |
0.0 a -20.0 b |
0.0 a -16.7 b |
0.0 a -19.3 b |
||
TPSSh | 0.0 a -16.1 b |
0.0 a 13.4 b |
0.0 a -11.0 b |
0.0 a 6.7 b |
0.0 a -15.0 b |
0.0 a -15.1 b |
0.0 a -13.8 b |
0.0 a -12.4 b |
0.0 a -12.5 b |
0.0 a -16.8 b |
0.0 a -17.0 b |
0.0 a -12.1 b |
0.0 a -15.5 b |
0.0 a -15.6 b |
0.0 a -12.3 b |
0.0 a -15.0 b |
||
wB97X-D | 0.0 a -17.9 b |
0.0 a 7.0 b |
0.0 a -16.1 b |
0.0 a -0.3 b |
0.0 a -19.0 b |
0.0 a -19.3 b |
0.0 a -17.9 b |
0.0 a -16.7 b |
0.0 a -16.7 b |
0.0 a -20.8 b |
0.0 a -20.9 b |
0.0 a -16.2 b |
0.0 a -19.5 b |
0.0 a -19.4 b |
0.0 a -16.2 b |
0.0 a -18.7 b |
||
B97D3 | 0.0 a -12.3 b |
0.0 a -8.7 b |
0.0 a -14.0 b |
0.0 a -14.2 b |
0.0 a -13.2 b |
0.0 a -11.8 b |
0.0 a -11.9 b |
0.0 a -16.3 b |
0.0 a -17.4 b |
0.0 a -11.5 b |
0.0 a -16.0 b |
0.0 a -15.6 b |
0.0 a -12.4 b |
0.0 a -14.8 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a -15.6 b |
0.0 a 8.9 b |
0.0 a -11.0 b |
0.0 a 4.5 b |
0.0 a -16.6 b |
0.0 a -16.7 b |
0.0 a -15.0 b |
0.0 a -14.9 b |
0.0 a -14.9 b |
0.0 a -16.8 b |
0.0 a -17.3 b |
0.0 a -12.5 b |
0.0 a -16.8 b |
0.0 a -16.0 b |
0.0 a -10.6 b |
0.0 a -14.3 b |
|
MP2=FULL | 0.0 a -15.7 b |
0.0 a 8.9 b |
0.0 a -11.0 b |
0.0 a 4.5 b |
0.0 a -17.0 b |
0.0 a -17.0 b |
0.0 a -15.3 b |
0.0 a -15.2 b |
0.0 a -15.1 b |
0.0 a -17.8 b |
0.0 a -18.2 b |
0.0 a -12.7 b |
0.0 a -17.1 b |
0.0 a -16.7 b |
0.0 a -10.7 b |
0.0 a -15.2 b |
||
ROMP2 | 0.0 a -16.6 b |
0.0 a -11.9 b |
0.0 a 4.2 b |
0.0 a -17.9 b |
0.0 a -17.9 b |
0.0 a -16.1 b |
0.0 a -16.2 b |
0.0 a -16.1 b |
0.0 a -19.2 b |
0.0 a -13.6 b |
0.0 a -18.0 b |
0.0 a -11.6 b |
||||||
MP3 | 0.0 a -15.7 b |
0.0 a -13.8 b |
0.0 a -15.6 b |
0.0 a -11.2 b |
0.0 a -15.5 b |
0.0 a -14.3 b |
||||||||||||
MP3=FULL | 0.0 a 9.8 b |
0.0 a -10.3 b |
0.0 a 5.2 b |
0.0 a -16.0 b |
0.0 a -16.0 b |
0.0 a -14.1 b |
0.0 a -14.1 b |
0.0 a -14.0 b |
0.0 a -16.4 b |
0.0 a -16.5 b |
0.0 a -11.4 b |
0.0 a -15.9 b |
0.0 a -14.9 b |
0.0 a -9.5 b |
||||
MP4 | 0.0 a 9.7 b |
0.0 a -16.7 b |
0.0 a -14.7 b |
0.0 a -16.8 b |
0.0 a -12.3 b |
0.0 a -16.7 b |
0.0 a -9.5 b |
|||||||||||
MP4=FULL | 0.0 a 9.7 b |
0.0 a -17.1 b |
0.0 a -15.0 b |
0.0 a -17.7 b |
0.0 a -17.0 b |
0.0 a -10.1 b |
||||||||||||
B2PLYP | 0.0 a -16.4 b |
0.0 a 12.5 b |
0.0 a -12.2 b |
0.0 a 6.2 b |
0.0 a -16.6 b |
0.0 a -16.7 b |
0.0 a -15.1 b |
0.0 a -14.3 b |
0.0 a -14.2 b |
0.0 a -17.7 b |
0.0 a -18.0 b |
0.0 a -13.0 b |
0.0 a -17.1 b |
0.0 a -16.6 b |
0.0 a -12.5 b |
0.0 a -15.4 b |
||
B2PLYP=FULL | 0.0 a -16.4 b |
0.0 a 12.6 b |
0.0 a -12.2 b |
0.0 a 6.2 b |
0.0 a -16.7 b |
0.0 a -16.8 b |
0.0 a -15.2 b |
0.0 a -14.4 b |
0.0 a -14.3 b |
0.0 a -18.0 b |
0.0 a -18.3 b |
0.0 a -13.1 b |
0.0 a -17.2 b |
0.0 a -16.9 b |
0.0 a -12.6 b |
0.0 a -15.8 b |
||
B2PLYP=FULLultrafine | 0.0 a -16.4 b |
0.0 a 12.5 b |
0.0 a -12.3 b |
0.0 a 6.2 b |
0.0 a -16.8 b |
0.0 a -15.2 b |
0.0 a -14.4 b |
0.0 a -14.3 b |
0.0 a -18.0 b |
0.0 a -18.3 b |
0.0 a -13.1 b |
0.0 a -12.6 b |
||||||
Configuration interaction | CID | 0.0 a 10.5 b |
0.0 a -9.8 b |
0.0 a 5.5 b |
0.0 a -14.3 b |
0.0 a -12.3 b |
0.0 a -14.6 b |
|||||||||||
CISD | 0.0 a 11.5 b |
0.0 a -9.9 b |
0.0 a 6.2 b |
0.0 a -14.9 b |
0.0 a -12.8 b |
0.0 a -15.1 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 13.0 b |
0.0 a -10.2 b |
0.0 a 7.4 b |
0.0 a -16.9 b |
0.0 a -16.6 b |
0.0 a -14.9 b |
0.0 a -15.1 b |
0.0 a -14.8 b |
0.0 a -16.6 b |
0.0 a -17.1 b |
0.0 a -12.2 b |
0.0 a -16.5 b |
0.0 a -15.5 b |
||||
QCISD(T) | 0.0 a -16.9 b |
0.0 a -15.3 b |
0.0 a -17.3 b |
0.0 a -12.5 b |
0.0 a -16.9 b |
0.0 a -15.9 b |
0.0 a -10.4 b |
|||||||||||
QCISD(T)=FULL | 0.0 a -17.3 b |
0.0 a -15.4 b |
0.0 a -18.3 b |
0.0 a -17.2 b |
0.0 a -10.5 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 10.0 b |
0.0 a -10.1 b |
0.0 a 5.3 b |
0.0 a -15.3 b |
0.0 a -15.1 b |
0.0 a -13.4 b |
0.0 a -13.4 b |
0.0 a -13.2 b |
0.0 a -14.9 b |
0.0 a -15.3 b |
0.0 a -10.9 b |
0.0 a -15.0 b |
0.0 a -13.9 b |
0.0 a -9.1 b |
|||
CCSD | 0.0 a -16.4 b |
0.0 a -16.1 b |
0.0 a -16.7 b |
0.0 a -11.8 b |
0.0 a -16.0 b |
0.0 a -15.1 b |
0.0 a -10.1 b |
|||||||||||
CCSD=FULL | 0.0 a -16.8 b |
0.0 a -17.2 b |
0.0 a -12.0 b |
0.0 a -16.4 b |
0.0 a -15.8 b |
0.0 a -10.3 b |
||||||||||||
CCSD(T) | 0.0 a -16.8 b |
0.0 a -16.5 b |
0.0 a -14.8 b |
0.0 a -15.1 b |
0.0 a -14.8 b |
0.0 a -16.6 b |
0.0 a -12.3 b |
0.0 a -16.7 b |
0.0 a -10.2 b |
|||||||||
CCSD(T)=FULL | 0.0 a -17.1 b |
0.0 a -17.0 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 7.1 b |
0.0 a -6.2 b |
0.0 a 7.3 b |
0.0 a -6.5 b |
0.0 a 9.7 b |
0.0 a 10.3 b |
0.0 a -9.2 b |
||
density functional | B3LYP | 0.0 a 5.2 b |
0.0 a -12.2 b |
0.0 a 4.6 b |
0.0 a -12.5 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a -18.1 b |
||
PBEPBE | 0.0 a -22.5 b |
|||||||||
wB97X-D | 0.0 a -2.2 b |
0.0 a -17.1 b |
0.0 a -2.1 b |
0.0 a -17.2 b |
0.0 a 1.3 b |
0.0 a 1.6 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 4.0 b |
0.0 a -11.8 b |
0.0 a 5.2 b |
0.0 a -11.9 b |
0.0 a 5.4 b |
0.0 a 6.9 b |
0.0 a -17.1 b |