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 | CH2CHCH2F | 818928 | Allyl Fluoride | ||
b | CH2CFCH3 | 1184607 | 2-fluoropropene | ||
c | CH3CHCHF | 20327655 | trans-1-Fluoro-1-propene |
composite | G2 | 0.0 a -13.5 c |
---|---|---|
G3 | 0.0 a -14.1 c |
|
G3B3 | 0.0 a -12.4 c |
|
G4 | 0.0 a NC |
|
CBS-Q | 0.0 a -11.6 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -31.6 c |
0.0 a -12.3 c |
0.0 a -12.3 c |
0.0 a -4.7 c |
0.0 a -9.7 c |
0.0 a -9.0 c |
0.0 a -3.5 c |
0.0 a -6.3 c |
0.0 a -5.0 c |
0.0 a -11.4 c |
0.0 a -6.4 c |
0.0 a -5.1 c |
0.0 a -6.3 c |
0.0 a -6.5 c |
0.0 a -6.8 c |
0.0 a -3.3 c |
0.0 a -6.3 c |
0.0 a -6.8 c |
0.0 a -3.6 c |
0.0 a -6.4 c |
density functional | BLYP | 0.0 a -54.0 c |
0.0 a -24.8 c |
0.0 a -24.8 c |
0.0 a -18.4 c |
0.0 a -21.2 c |
0.0 a -20.4 c |
0.0 a -12.6 c |
0.0 a -17.8 c |
0.0 a -16.6 c |
0.0 a -20.5 c |
0.0 a -14.3 c |
0.0 a -14.7 c |
0.0 a -17.9 c |
0.0 a -16.0 c |
0.0 a -11.0 c |
0.0 a -13.8 c |
0.0 a -11.2 c |
0.0 a -13.9 c |
||
B1B95 | 0.0 a -48.7 c |
0.0 a -22.8 c |
0.0 a -22.8 c |
0.0 a -16.6 c |
0.0 a -20.8 c |
0.0 a -20.8 c |
0.0 a -15.1 c |
0.0 a -17.1 c |
0.0 a -16.0 c |
0.0 a -20.8 c |
0.0 a -16.0 c |
0.0 a -15.7 c |
0.0 a -17.2 c |
0.0 a -16.5 c |
0.0 a -13.4 c |
0.0 a -15.9 c |
0.0 a -13.6 c |
0.0 a -16.0 c |
|||
B3LYP | 0.0 a -48.2 c |
0.0 a -22.1 c |
0.0 a -22.1 c |
0.0 a -15.7 c |
0.0 a -19.2 c |
0.0 a -18.4 c |
0.0 a -12.1 c |
0.0 a -15.6 c |
0.0 a -14.4 c |
0.0 a -19.0 c |
0.0 a -13.8 c |
0.0 a -13.4 c |
0.0 a -15.8 c |
0.0 a -14.4 c |
0.0 a -14.0 c |
0.0 a -10.8 c |
0.0 a -13.6 c |
0.0 a -14.1 c |
0.0 a -10.9 c |
0.0 a -13.7 c |
|
B3LYPultrafine | 0.0 a -22.1 c |
0.0 a -19.2 c |
0.0 a -18.4 c |
0.0 a -12.1 c |
0.0 a -15.6 c |
0.0 a -19.0 c |
0.0 a -13.8 c |
0.0 a -13.4 c |
0.0 a -15.8 c |
0.0 a -14.4 c |
0.0 a -10.8 c |
0.0 a -13.6 c |
0.0 a -10.9 c |
0.0 a -13.7 c |
|||||||
B3PW91 | 0.0 a -50.6 c |
0.0 a -25.2 c |
0.0 a -25.2 c |
0.0 a -18.1 c |
0.0 a -21.9 c |
0.0 a -21.2 c |
0.0 a -15.7 c |
0.0 a -17.8 c |
0.0 a -16.6 c |
0.0 a -21.7 c |
0.0 a -16.6 c |
0.0 a -16.2 c |
0.0 a -18.1 c |
0.0 a -17.0 c |
0.0 a -13.9 c |
0.0 a -16.4 c |
0.0 a -14.2 c |
0.0 a -16.5 c |
|||
mPW1PW91 | 0.0 a -49.0 c |
0.0 a -24.0 c |
0.0 a -24.0 c |
0.0 a -17.1 c |
0.0 a -21.1 c |
0.0 a -20.4 c |
0.0 a -15.1 c |
0.0 a -17.1 c |
0.0 a -16.0 c |
0.0 a -21.0 c |
0.0 a -16.0 c |
0.0 a -15.8 c |
0.0 a -17.4 c |
0.0 a -16.5 c |
0.0 a -13.4 c |
0.0 a -15.9 c |
0.0 a -13.7 c |
0.0 a -16.1 c |
|||
M06-2X | 0.0 a -42.0 c |
0.0 a -17.5 c |
0.0 a -17.5 c |
0.0 a -13.2 c |
0.0 a -17.5 c |
0.0 a -16.8 c |
0.0 a -12.1 c |
0.0 a -13.9 c |
0.0 a -12.6 c |
0.0 a -18.1 c |
0.0 a -12.9 c |
0.0 a -12.0 c |
0.0 a -13.9 c |
0.0 a -12.6 c |
0.0 a -10.5 c |
0.0 a -12.3 c |
0.0 a -10.8 c |
0.0 a -12.5 c |
|||
PBEPBE | 0.0 a -57.6 c |
0.0 a -28.1 c |
0.0 a -28.1 c |
0.0 a -21.4 c |
0.0 a -24.6 c |
0.0 a -23.8 c |
0.0 a -17.6 c |
0.0 a -20.7 c |
0.0 a -19.4 c |
0.0 a -23.8 c |
0.0 a -18.3 c |
0.0 a -18.4 c |
0.0 a -20.9 c |
0.0 a -19.2 c |
0.0 a -15.8 c |
0.0 a -18.1 c |
0.0 a -16.0 c |
0.0 a -18.2 c |
|||
PBEPBEultrafine | 0.0 a -28.1 c |
0.0 a -24.6 c |
0.0 a -23.8 c |
0.0 a -17.6 c |
0.0 a -20.7 c |
0.0 a -23.8 c |
0.0 a -18.3 c |
0.0 a -18.4 c |
0.0 a -20.9 c |
0.0 a -19.2 c |
0.0 a -15.8 c |
0.0 a -18.1 c |
0.0 a -16.0 c |
0.0 a -18.2 c |
|||||||
PBE1PBE | 0.0 a -49.6 c |
0.0 a -24.2 c |
0.0 a -24.2 c |
0.0 a -17.5 c |
0.0 a -21.5 c |
0.0 a -21.5 c |
0.0 a -15.3 c |
0.0 a -17.5 c |
0.0 a -16.4 c |
0.0 a -21.4 c |
0.0 a -16.3 c |
0.0 a -16.0 c |
0.0 a -17.8 c |
0.0 a -16.8 c |
0.0 a -13.6 c |
0.0 a -16.2 c |
0.0 a -13.8 c |
0.0 a -16.2 c |
|||
HSEh1PBE | 0.0 a -49.6 c |
0.0 a -24.1 c |
0.0 a -24.1 c |
0.0 a -17.3 c |
0.0 a -21.3 c |
0.0 a -20.5 c |
0.0 a -15.0 c |
0.0 a -17.3 c |
0.0 a -16.1 c |
0.0 a -21.2 c |
0.0 a -16.0 c |
0.0 a -15.6 c |
0.0 a -17.6 c |
0.0 a -16.5 c |
0.0 a -13.3 c |
0.0 a -15.9 c |
0.0 a -13.6 c |
0.0 a -16.0 c |
|||
TPSSh | 0.0 a -53.0 c |
0.0 a -23.6 c |
0.0 a -23.6 c |
0.0 a -16.9 c |
0.0 a -20.3 c |
0.0 a -19.6 c |
0.0 a -13.3 c |
0.0 a -15.8 c |
0.0 a -14.8 c |
0.0 a -20.0 c |
0.0 a -14.4 c |
0.0 a -14.5 c |
0.0 a -16.6 c |
0.0 a -15.0 c |
0.0 a -14.9 c |
0.0 a -11.9 c |
0.0 a -14.5 c |
0.0 a -14.9 c |
0.0 a -12.0 c |
0.0 a -14.6 c |
|
wB97X-D | 0.0 a -47.5 c |
0.0 a -24.1 c |
0.0 a -24.1 c |
0.0 a -16.1 c |
0.0 a -20.4 c |
0.0 a -19.7 c |
0.0 a -14.1 c |
0.0 a -16.3 c |
0.0 a -15.1 c |
0.0 a -20.7 c |
0.0 a -15.4 c |
0.0 a -15.0 c |
0.0 a -16.4 c |
0.0 a -15.8 c |
0.0 a -16.0 c |
0.0 a -12.5 c |
0.0 a -15.4 c |
0.0 a -12.9 c |
0.0 a -15.6 c |
||
B97D3 | 0.0 a -54.1 c |
0.0 a -26.2 c |
0.0 a -26.2 c |
0.0 a -19.2 c |
0.0 a -22.4 c |
0.0 a -21.7 c |
0.0 a -14.6 c |
0.0 a -18.6 c |
0.0 a -17.5 c |
0.0 a -21.7 c |
0.0 a -16.0 c |
0.0 a -16.5 c |
0.0 a -18.8 c |
0.0 a -17.3 c |
0.0 a -16.9 c |
0.0 a -13.0 c |
0.0 a -15.8 c |
0.0 a -13.2 c |
0.0 a -15.9 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -34.4 c |
0.0 a -18.3 c |
0.0 a -18.3 c |
0.0 a -10.9 c |
0.0 a -15.9 c |
0.0 a -15.4 c |
0.0 a -8.0 c |
0.0 a -14.9 c |
0.0 a -13.9 c |
0.0 a -17.2 c |
0.0 a -12.3 c |
0.0 a -11.3 c |
0.0 a -15.2 c |
0.0 a -7.7 c |
0.0 a -11.7 c |
0.0 a -8.2 c |
0.0 a -11.7 c |
|||
MP2=FULL | 0.0 a -34.4 c |
0.0 a -18.3 c |
0.0 a -18.3 c |
0.0 a -10.9 c |
0.0 a -16.1 c |
0.0 a -15.6 c |
0.0 a -8.3 c |
0.0 a -15.1 c |
0.0 a -14.2 c |
0.0 a -17.9 c |
0.0 a -12.8 c |
0.0 a -11.6 c |
0.0 a -15.3 c |
0.0 a -13.6 c |
0.0 a -13.2 c |
0.0 a -8.0 c |
0.0 a -11.6 c |
0.0 a -8.5 c |
|||
MP3 | 0.0 a -14.0 c |
0.0 a -8.1 c |
0.0 a -11.0 c |
0.0 a -10.5 c |
0.0 a -13.1 c |
0.0 a -11.8 c |
0.0 a -8.1 c |
||||||||||||||
MP3=FULL | 0.0 a -16.4 c |
0.0 a -16.4 c |
0.0 a -9.7 c |
0.0 a -14.1 c |
0.0 a -13.5 c |
0.0 a -8.3 c |
0.0 a -13.3 c |
0.0 a -12.3 c |
0.0 a -15.8 c |
0.0 a -11.4 c |
0.0 a -10.6 c |
0.0 a -13.3 c |
0.0 a -12.0 c |
0.0 a -7.6 c |
|||||||
MP4=FULL | 0.0 a -18.0 c |
0.0 a -15.4 c |
0.0 a -13.5 c |
0.0 a -12.2 c |
0.0 a -8.0 c |
0.0 a -10.9 c |
|||||||||||||||
B2PLYP | 0.0 a -41.8 c |
0.0 a -19.7 c |
0.0 a -19.7 c |
0.0 a -13.0 c |
0.0 a -17.2 c |
0.0 a -16.5 c |
0.0 a -10.0 c |
0.0 a -14.6 c |
0.0 a -13.4 c |
0.0 a -17.7 c |
0.0 a -12.6 c |
0.0 a -12.2 c |
0.0 a -14.7 c |
0.0 a -13.4 c |
0.0 a -9.0 c |
0.0 a -12.3 c |
0.0 a -9.3 c |
0.0 a -12.4 c |
|||
B2PLYP=FULL | 0.0 a -41.8 c |
0.0 a -19.7 c |
0.0 a -19.7 c |
0.0 a -13.0 c |
0.0 a -17.3 c |
0.0 a -16.6 c |
0.0 a -10.0 c |
0.0 a -14.7 c |
0.0 a -13.5 c |
0.0 a -12.8 c |
0.0 a -12.3 c |
0.0 a -14.8 c |
0.0 a -13.4 c |
0.0 a -9.1 c |
0.0 a -12.4 c |
||||||
B2PLYP=FULLultrafine | 0.0 a -41.8 c |
0.0 a -19.7 c |
0.0 a -19.7 c |
0.0 a -13.0 c |
0.0 a -17.3 c |
0.0 a -16.6 c |
0.0 a -10.0 c |
0.0 a -14.7 c |
0.0 a -13.5 c |
0.0 a -17.9 c |
0.0 a -12.8 c |
0.0 a -12.3 c |
0.0 a -14.8 c |
0.0 a -13.4 c |
0.0 a -9.1 c |
0.0 a -12.2 c |
0.0 a -9.4 c |
0.0 a -12.4 c |
|||
Configuration interaction | CID | 0.0 a -15.7 c |
0.0 a -15.7 c |
0.0 a -8.6 c |
0.0 a -13.1 c |
0.0 a -11.4 c |
0.0 a -9.9 c |
0.0 a -11.4 c |
0.0 a -10.4 c |
||||||||||||
CISD | 0.0 a -15.8 c |
0.0 a -15.8 c |
0.0 a -8.6 c |
0.0 a -13.2 c |
0.0 a -11.5 c |
0.0 a -9.9 c |
0.0 a -11.4 c |
0.0 a -10.5 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -15.5 c |
0.0 a -15.5 c |
0.0 a -8.5 c |
0.0 a -13.2 c |
0.0 a -12.4 c |
0.0 a -6.5 c |
0.0 a -12.5 c |
0.0 a -11.2 c |
0.0 a -10.2 c |
0.0 a -9.6 c |
0.0 a -12.4 c |
0.0 a -11.0 c |
0.0 a -6.6 c |
0.0 a -7.0 c |
||||||
QCISD(T) | 0.0 a -13.8 c |
0.0 a -11.0 c |
0.0 a -10.2 c |
0.0 a -13.2 c |
0.0 a -11.9 c |
0.0 a -7.0 c |
0.0 a -7.9 c |
||||||||||||||
QCISD(T)=FULL | 0.0 a -14.0 c |
0.0 a -8.0 c |
0.0 a -11.5 c |
0.0 a -13.3 c |
0.0 a -12.2 c |
0.0 a -7.2 c |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a -15.2 c |
0.0 a -15.2 c |
0.0 a -8.7 c |
0.0 a -13.0 c |
0.0 a -12.2 c |
0.0 a -6.7 c |
0.0 a -12.0 c |
0.0 a -11.0 c |
0.0 a -14.2 c |
0.0 a -10.1 c |
0.0 a -9.5 c |
0.0 a -12.1 c |
0.0 a -10.8 c |
0.0 a -6.6 c |
0.0 a -7.1 c |
|||||
CCSD | 0.0 a -12.9 c |
0.0 a -12.1 c |
0.0 a -12.2 c |
0.0 a -11.0 c |
0.0 a -14.4 c |
0.0 a -9.5 c |
0.0 a -12.1 c |
0.0 a -10.9 c |
0.0 a -6.6 c |
0.0 a -7.0 c |
|||||||||||
CCSD=FULL | 0.0 a -13.1 c |
0.0 a -15.0 c |
0.0 a -10.6 c |
0.0 a -9.7 c |
0.0 a -12.2 c |
0.0 a -11.1 c |
0.0 a -6.7 c |
||||||||||||||
CCSD(T) | 0.0 a -13.8 c |
0.0 a -13.0 c |
0.0 a -7.0 c |
0.0 a -13.3 c |
0.0 a -12.1 c |
0.0 a -15.1 c |
0.0 a -11.0 c |
0.0 a -10.2 c |
0.0 a -13.1 c |
0.0 a -11.9 c |
0.0 a -6.6 c |
||||||||||
CCSD(T)=FULL | 0.0 a -13.9 c |
0.0 a -11.4 c |
0.0 a -10.4 c |
0.0 a -13.2 c |
0.0 a -12.1 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 0.0 a 5.8 c |
0.0 a -1.2 c |
0.0 a 4.2 c |
0.0 a -2.1 c |
0.0 a 2.2 c |
0.0 a 2.1 c |
0.0 a -6.5 c |
||
density functional | BLYP | 0.0 a -15.1 c |
||||||||
B1B95 | 0.0 a -16.3 c |
|||||||||
B3LYP | 0.0 a -4.3 c |
0.0 a -10.8 c |
0.0 a -5.4 c |
0.0 a -11.3 c |
0.0 a -8.7 c |
0.0 a -8.7 c |
0.0 a -13.9 c |
|||
B3LYPultrafine | 0.0 a -13.9 c |
|||||||||
B3PW91 | 0.0 a -16.8 c |
|||||||||
mPW1PW91 | 0.0 a -16.3 c |
|||||||||
M06-2X | 0.0 a -12.7 c |
|||||||||
PBEPBE | 0.0 a -18.7 c |
|||||||||
PBEPBEultrafine | 0.0 a -18.7 c |
|||||||||
PBE1PBE | 0.0 a -16.5 c |
|||||||||
HSEh1PBE | 0.0 a -16.2 c |
|||||||||
TPSSh | 0.0 a -14.8 c |
|||||||||
wB97X-D | 0.0 a -6.6 c |
0.0 a -12.8 c |
0.0 a -7.6 c |
0.0 a -12.6 c |
0.0 a -9.5 c |
0.0 a -9.5 c |
0.0 a -15.7 c |
|||
B97D3 | 0.0 a -16.9 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 2.2 c |
0.0 a -7.1 c |
0.0 a 0.8 c |
0.0 a -7.8 c |
0.0 a -2.0 c |
0.0 a -2.1 c |
0.0 a -12.9 c |
||
MP2=FULL | 0.0 a -13.1 c |
|||||||||
MP3 | 0.0 a -11.5 c |
|||||||||
MP3=FULL | 0.0 a -11.7 c |
|||||||||
B2PLYP | 0.0 a -12.9 c |
|||||||||
B2PLYP=FULL | 0.0 a -13.0 c |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -13.0 c |
|||||||||
Configuration interaction | CID | 0.0 a -10.2 c |
||||||||
CISD | 0.0 a -10.2 c |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -10.7 c |
||||||||
Coupled Cluster | CCD | 0.0 a -10.5 c |
||||||||
CCSD=FULL | 0.0 a -10.8 c |
|||||||||
CCSD(T) | 0.0 a -11.4 c |
|||||||||
CCSD(T)=FULL | 0.0 a -11.6 c |