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 | C4H8Cl2 | 4028562 | Butane, 2,3-dichloro-, (r*,s*)- | 0.0 | |
b | C4H8Cl2 | 2211678 | Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- | 0.2 | |
c | C4H8Cl2 | 1190223 | Butane, 1,3-dichloro- | 7.4 | |
d | C4H8Cl2 | 616217 | Butane, 1,2-dichloro- | 11.1 | |
e | C4H8Cl2 | 110565 | 1,4-Dichlorobutane | 18.9 |
semi-empirical | AM1 | 0.0 a -14.3 c -10.4 d -23.9 e |
---|---|---|
PM3 | 0.0 a 2.3 b 4.5 c 8.2 d 12.7 e |
|
MNDOd | 0.0 a -12.4 c -6.3 d -20.0 e |
|
composite | G1 | 0.0 a 12.8 c 13.5 d 30.1 e |
G2MP2 | 0.0 a 13.2 c 14.0 d 30.8 e |
|
G2 | 0.0 a 13.0 c 13.9 d 30.2 e |
|
G3 | 0.0 a 12.9 c 13.4 d 30.3 e |
|
G3B3 | 0.0 a 12.0 c 12.7 d 28.7 e |
|
G3MP2 | 0.0 a 12.7 c 13.2 d 29.8 e |
|
G4 | 0.0 a 11.4 c 12.5 d -20.1 e |
|
Group additivity | gaw | -190.0 c -172.0 e |
molecular mechanics | MM3 | 0.0 a -10.8 c -3.2 d -15.0 e |
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 1.3 c 6.4 d 7.0 e |
0.0 a 8.2 c 12.9 d 22.6 e |
0.0 a 3.4 c 7.8 d 13.4 e |
0.0 a 2.7 c 9.8 d 13.7 e |
0.0 a -1.4 c 4.2 d 4.8 e |
0.0 a -1.0 c 4.6 d 5.6 e |
0.0 a -1.5 c 4.5 d 5.2 e |
0.0 a -1.6 c 4.2 d 4.9 e |
0.0 a -1.1 c 4.5 d 6.0 e |
0.0 a -0.9 c 4.1 d 5.5 e |
0.0 a -0.3 c 4.8 d 6.8 e |
0.0 a -1.2 c 4.3 d 5.6 e |
0.0 a 0.6 c 5.4 d 9.0 e |
0.0 a -1.2 c 3.9 d 5.1 e |
0.0 a -0.3 c 5.2 d 7.0 e |
0.0 a -1.6 c 3.9 d 4.5 e |
0.0 a -1.6 c 3.8 d 4.5 e |
density functional | LSDA | 0.0 a 10.0 c 11.3 d |
0.0 a 23.5 c 21.3 d |
0.0 a 17.6 c 16.2 d |
0.0 a 16.1 c 17.4 d |
0.0 a 12.3 c 12.6 d |
0.0 a 12.6 c 12.8 d |
0.0 a 12.4 c 13.1 d |
0.0 a 12.5 c 13.2 d |
0.0 a 13.3 c 13.8 d |
0.0 a 13.6 c 12.9 d |
0.0 a 13.8 c 13.0 d |
0.0 a 13.0 c 12.5 d |
0.0 a 13.0 c 12.9 d |
||||
BLYP | 0.0 a 6.2 c 7.9 d 13.7 e |
0.0 a 13.0 c 13.3 d 28.1 e |
0.0 a 8.0 c 10.9 d 20.4 e |
0.0 a 3.5 c 6.4 d 12.3 e |
0.0 a 3.6 c 6.5 d 12.7 e |
0.0 a 3.0 c 6.5 d 11.9 e |
0.0 a 3.2 c 6.6 d 12.5 e |
0.0 a 4.3 c 6.5 d 13.6 e |
0.0 a 4.6 c 6.6 d 14.8 e |
0.0 a 3.3 c 5.7 d 11.9 e |
0.0 a 3.0 c 6.0 d 11.7 e |
|||||||
B1B95 | 0.0 a 5.0 c 8.0 d 12.8 e |
0.0 a 11.4 c 12.3 d 26.7 e |
0.0 a 8.9 c 12.5 d 23.5 e |
0.0 a 5.1 c 7.7 d 15.5 e |
0.0 a 5.5 c 7.9 d 16.3 e |
0.0 a 5.1 c 8.0 d 16.1 e |
0.0 a 5.1 c 8.0 d 15.9 e |
0.0 a 5.6 c 8.4 d 17.2 e |
0.0 a 5.8 c 7.6 d 16.3 e |
0.0 a 6.4 c 8.0 d 18.4 e |
0.0 a 5.7 c 7.6 d 16.1 e |
0.0 a 5.9 c 8.0 d 17.0 e |
||||||
B3LYP | 0.0 a 5.3 c 8.0 d 13.0 e |
0.0 a 12.7 c 14.1 d 28.9 e |
0.0 a 7.3 c 9.6 d 19.4 e |
0.0 a 7.1 c 11.1 d 19.8 e |
0.0 a 3.0 c 6.5 d 11.8 e |
0.0 a 3.2 c 6.7 d 12.4 e |
0.0 a 2.8 c 6.7 d 12.0 e |
0.0 a 2.6 c 6.5 d 11.6 e |
0.0 a 3.1 c 6.9 d 12.8 e |
0.0 a 3.8 c 6.6 d 13.1 e |
0.0 a 3.7 c 6.7 d 13.2 e |
0.0 a 3.2 c 6.5 d 12.7 e |
0.0 a 4.3 c 6.9 d 14.7 e |
0.0 a 3.0 c 5.9 d 11.8 e |
0.0 a 3.0 c 6.5 d 12.1 e |
0.0 a 2.6 c 5.9 d 11.2 e |
||
B3LYPultrafine | 0.0 a 3.0 c 6.5 d 11.8 e |
0.0 a 2.6 c 6.0 d 11.2 e |
||||||||||||||||
B3PW91 | 0.0 a 4.0 c 7.4 d 10.8 e |
0.0 a 13.8 c 15.3 d 31.2 e |
0.0 a 8.4 c 10.5 d 21.4 e |
0.0 a 7.3 c 11.5 d 20.3 e |
0.0 a 3.2 c 6.7 d 12.1 e |
0.0 a 3.6 c 6.9 d 12.9 e |
0.0 a 3.4 c 7.0 d 12.8 e |
0.0 a 3.3 c 6.8 d 12.6 e |
0.0 a 3.9 c 7.3 d 14.0 e |
0.0 a 3.8 c 6.5 d 12.9 e |
0.0 a 4.7 c 7.3 d 15.3 e |
0.0 a 3.4 c 6.1 d 12.2 e |
0.0 a 3.8 c 6.9 d 13.3 e |
|||||
mPW1PW91 | 0.0 a 4.5 c 7.8 d 12.0 e |
0.0 a 14.7 c 16.1 d 33.3 e |
0.0 a 9.2 c 11.2 d 23.3 e |
0.0 a 7.8 c 12.0 d 21.5 e |
0.0 a 4.0 c 7.2 d 13.5 e |
0.0 a 4.3 c 7.5 d 14.3 e |
0.0 a 4.1 c 7.5 d 14.2 e |
0.0 a 3.9 c 13.8 e |
0.0 a 253.1 c 7.7 d 15.1 e |
0.0 a 4.4 c 7.0 d 14.0 e |
0.0 a 5.6 c 7.9 d 16.9 e |
0.0 a 4.0 c 6.6 d 13.4 e |
0.0 a 4.6 c 7.5 d 14.8 e |
|||||
M06-2X | 0.0 a -1.6 b 9.9 c 12.1 d 31.0 e |
0.0 a 7.8 c 10.2 d 21.6 e |
||||||||||||||||
PBEPBE | 0.0 a 6.4 c 8.3 d 14.9 e |
0.0 a 16.2 c 16.1 d 35.2 e |
0.0 a 10.6 c 11.5 d 25.3 e |
0.0 a 9.7 c 12.5 d 24.4 e |
0.0 a 5.4 c 7.7 d 16.1 e |
0.0 a 5.7 c 8.0 d 16.8 e |
0.0 a 5.4 c 8.1 d 16.5 e |
0.0 a 5.2 c 7.9 d 16.1 e |
0.0 a 5.8 c 8.3 d 17.5 e |
0.0 a 6.2 c 7.7 d 17.0 e |
0.0 a 6.8 c 8.2 d 19.0 e |
0.0 a 5.7 c 7.3 d 16.3 e |
0.0 a 5.7 c 7.9 d 16.8 e |
|||||
PBEPBEultrafine | 0.0 a 5.5 c 7.8 d 16.0 e |
|||||||||||||||||
PBE1PBE | 0.0 a 4.6 c 7.6 d 14.8 e |
|||||||||||||||||
HSEh1PBE | 0.0 a 15.7 c 16.6 d 35.1 e |
0.0 a 4.9 c 7.8 d 15.2 e |
0.0 a 5.0 c 8.2 d 15.9 e |
0.0 a 5.1 c 7.3 d 15.4 e |
||||||||||||||
TPSSh | 0.0 a 4.5 c 7.1 d 13.8 e |
0.0 a 4.5 c 7.3 d 14.2 e |
0.0 a 5.0 c 6.9 d 14.4 e |
0.0 a 4.6 c 6.6 d 13.7 e |
||||||||||||||
wB97X-D | 0.0 a 8.6 c 11.2 d 22.5 e |
0.0 a 4.2 c 8.0 d 14.6 e |
0.0 a 4.4 c 8.4 d 15.3 e |
0.0 a 5.2 c 9.0 d 17.0 e |
0.0 a 4.6 c 8.0 d 15.8 e |
0.0 a 4.4 c 8.4 d 15.3 e |
0.0 a 4.1 c 7.6 d 14.8 e |
0.0 a 3.9 c 7.5 d 14.3 e |
||||||||||
B97D3 | 0.0 a 16.9 c 16.2 d 36.9 e |
0.0 a 7.2 c 8.7 d 20.0 e |
0.0 a 7.1 c 9.1 d 20.3 e |
0.0 a 7.6 c 9.4 d 21.2 e |
0.0 a -1.8 b 8.0 c 9.0 d 21.5 e |
0.0 a -2.1 b 7.4 c 8.7 d 20.8 e |
0.0 a 7.2 c 8.1 d 19.9 e |
0.0 a 6.8 c 8.2 d 19.4 e |
||||||||||
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 3.7 c 7.7 d 10.7 e |
0.0 a 13.3 c 15.4 d 30.0 e |
0.0 a 12.1 c 13.9 d 28.7 e |
0.0 a 9.3 c 13.4 d 23.7 e |
0.0 a 9.3 c 11.8 d 23.7 e |
0.0 a 9.3 c 11.5 d 23.4 e |
0.0 a 10.5 c 12.6 d 26.3 e |
0.0 a 10.3 c 11.8 d 25.5 e |
0.0 a 12.0 c 12.7 d 28.1 e |
0.0 a 11.5 c 12.2 d 27.9 e |
0.0 a 10.7 c 11.6 d 26.0 e |
0.0 a 11.4 c 26.9 e |
|||||
MP2=FULL | 0.0 a 9.9 c 12.2 d 24.7 e |
0.0 a 10.9 c 12.8 d 27.2 e |
0.0 a 10.7 c 12.1 d 26.5 e |
|||||||||||||||
MP3 | 0.0 a 5.8 c 9.2 d 17.4 e |
|||||||||||||||||
MP3=FULL | 0.0 a 6.2 c 9.5 d 18.3 e |
0.0 a 6.8 c 9.9 d 20.1 e |
||||||||||||||||
B2PLYP | 0.0 a 5.2 c 8.5 d 16.1 e |
0.0 a 6.1 c 8.3 d 17.4 e |
||||||||||||||||
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 | 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -0.7 c 6.6 d 7.2 e |
0.0 a -1.4 c 3.8 d 4.6 e |
0.0 a 0.7 c 7.8 d 9.9 e |
0.0 a -1.0 c 4.4 d 5.6 e |
0.0 a 1.4 c 8.5 d 11.6 e |
0.0 a 2.2 c 8.5 d 12.6 e |
0.0 a -1.3 c 3.8 d 4.9 e |
||
density functional | B1B95 | 0.0 a 5.1 c 9.0 d 15.8 e |
0.0 a 3.9 c 6.5 d 12.7 e |
|||||||
B3LYP | 0.0 a 4.4 c 8.5 d 14.5 e |
0.0 a 3.1 c 6.0 d 11.4 e |
0.0 a 5.9 c 9.5 d 17.3 e |
0.0 a 3.8 c 6.6 d 13.2 e |
0.0 a 6.1 c 10.2 d 18.2 e |
0.0 a 6.8 c 10.2 d 19.0 e |
0.0 a 3.1 c 5.9 d 11.9 e |
|||
PBEPBE | 0.0 a 5.8 c 7.3 d 16.5 e |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 6.4 c 10.7 d 18.5 e |
0.0 a 9.4 c 11.8 d 23.0 e |
0.0 a 10.3 c 13.0 d 26.0 e |
0.0 a 11.7 c 13.4 d 29.1 e |
0.0 a 9.1 c 12.8 d 23.6 e |
0.0 a 11.0 c 13.4 d 27.0 e |
0.0 a 11.5 c 11.9 d 27.1 e |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 6.4 c 11.1 d 23.7 e |
0.0 a 9.1 c 12.7 d 18.3 e |
||
MP2FC// B3LYP/6-31G* | 0.0 a 10.3 c 11.3 d 25.3 e |
||||
MP2FC// MP2FC/6-31G* | NC |
0.0 a 13.7 c 14.6 d 31.4 e |
|||
MP4// MP2/6-31G* | NC |
||||
Coupled Cluster | CCSD// HF/6-31G* | NC |
|||
CCSD(T)// HF/6-31G* | NC |
||||
CCSD// MP2FC/6-31G* | NC |
||||
CCSD(T)// MP2FC/6-31G* | NC |