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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 | CH2CHO | 4400015 | Vinyloxy radical | ![]() |
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b | CH3CO | 3170692 | Acetyl radical | 0.0 | ![]() |
semi-empirical | PM3 | -68.6 a 0.0 b |
---|---|---|
composite | G1 | 23.7 a 0.0 b |
G2MP2 | 25.0 a 0.0 b |
|
G2 | 24.5 a 0.0 b |
|
G3 | 21.3 a 0.0 b |
|
G3B3 | 22.2 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 24.2 a 0.0 b |
|
CBS-Q | 23.6 a 0.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | a | -38.1 a 0.0 b |
-38.1 a 0.0 b |
-47.6 a 0.0 b |
-11.3 a 0.0 b |
-11.9 a 0.0 b |
-10.9 a 0.0 b |
a | a | a | 0.0 b |
a | -9.0 a 0.0 b |
a | a | a | 0.0 b |
-6.2 a 0.0 b |
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ROHF | 14.5 a 0.0 b |
14.5 a 0.0 b |
0.9 a 0.0 b |
13.2 a 0.0 b |
12.6 a 0.0 b |
26.6 a 0.0 b |
15.7 a 0.0 b |
NC | 14.5 a 0.0 b |
14.4 a 0.0 b |
NC | NC | NC | NC | 0.0 b |
||||||
density functional | LSDA | 0.0 b |
27.2 a 0.0 b |
27.3 a 0.0 b |
14.0 a 0.0 b |
27.8 a 0.0 b |
27.8 a 0.0 b |
29.0 a 0.0 b |
33.6 a 0.0 b |
32.6 a 0.0 b |
30.8 a 0.0 b |
31.0 a 0.0 b |
31.4 a 0.0 b |
29.3 a 0.0 b |
NC | 0.0 b |
|||||
BLYP | 0.0 b |
a | a | a | 21.0 a 0.0 b |
a | a | a | 26.1 a 0.0 b |
a | a | a | 0.0 b |
||||||||
B1B95 | 52.8 a 0.0 b |
21.9 a 0.0 b |
21.9 a 0.0 b |
8.6 a 0.0 b |
18.3 a 0.0 b |
36.2 a 0.0 b |
25.2 a 0.0 b |
40.8 a 0.0 b |
28.7 a 0.0 b |
28.0 a 0.0 b |
27.9 a 0.0 b |
19.9 a 0.0 b |
18.7 a 0.0 b |
NC | 0.0 b |
||||||
B3LYP | 47.5 a 0.0 b |
17.3 a 0.0 b |
17.3 a 0.0 b |
3.4 a 0.0 b |
18.9 a 0.0 b |
18.7 a 0.0 b |
18.8 a 0.0 b |
24.0 a 0.0 b |
23.2 a 0.0 b |
21.8 a 0.0 b |
0.0 b |
20.0 a 0.0 b |
21.8 a 0.0 b |
21.4 a 0.0 b |
NC | 19.6 a 0.0 b |
21.1 a 0.0 b |
NC | 0.0 b |
||
B3LYPultrafine | 18.9 a 0.0 b |
0.0 b |
0.0 b |
21.1 a 0.0 b |
|||||||||||||||||
B3PW91 | 46.0 a 0.0 b |
17.7 a 0.0 b |
17.7 a 0.0 b |
4.1 a 0.0 b |
19.7 a 0.0 b |
19.6 a 0.0 b |
19.7 a 0.0 b |
23.9 a 0.0 b |
23.1 a 0.0 b |
22.3 a 0.0 b |
22.1 a 0.0 b |
22.0 a 0.0 b |
0.0 b |
0.0 b |
|||||||
mPW1PW91 | 42.1 a 0.0 b |
12.5 a 0.0 b |
15.7 a 0.0 b |
2.2 a 0.0 b |
15.5 a 0.0 b |
15.4 a 0.0 b |
15.8 a 0.0 b |
19.7 a 0.0 b |
22.0 a 0.0 b |
21.3 a 0.0 b |
17.9 a 0.0 b |
18.0 a 0.0 b |
19.5 a 0.0 b |
NC | 0.0 b |
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M06-2X | 21.0 a 0.0 b |
0.0 b |
|||||||||||||||||||
PBEPBE | 0.0 b |
23.2 a 0.0 b |
NC | NC | 23.0 a 0.0 b |
22.9 a 0.0 b |
23.8 a 0.0 b |
28.0 a 0.0 b |
27.3 a 0.0 b |
25.5 a 0.0 b |
0.0 b |
25.7 a 0.0 b |
25.7 a 0.0 b |
NC | NC | 0.0 b |
|||||
PBEPBEultrafine | 0.0 b |
||||||||||||||||||||
PBE1PBE | 19.5 a 0.0 b |
||||||||||||||||||||
HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||||
TPSSh | 18.8 a 0.0 b |
18.3 a 0.0 b |
21.2 a 0.0 b |
20.2 a 0.0 b |
|||||||||||||||||
wB97X-D | 20.3 a 0.0 b |
a | a | 25.8 a 0.0 b |
a | a | a | a | |||||||||||||
B97D3 | 18.8 a 0.0 b |
18.6 a 0.0 b |
18.5 a 0.0 b |
22.9 a 0.0 b |
20.8 a 0.0 b |
19.6 a 0.0 b |
20.4 a 0.0 b |
20.1 a 0.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC | a | a | a | 61.6 a 0.0 b |
a | a | 65.4 a 0.0 b |
a | a | a | a | 0.0 b |
|||||||
MP2=FULL | a | a | a | a | a | a | a | a | a | NC | a | 0.0 b |
|||||||||
ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
MP3 | 34.7 a 0.0 b |
0.0 b |
|||||||||||||||||||
MP3=FULL | 34.5 a 0.0 b |
32.9 a 0.0 b |
|||||||||||||||||||
MP4 | a | 0.0 b |
0.0 b |
a | 0.0 b |
NC | NC | ||||||||||||||
B2PLYP | 0.0 b |
0.0 b |
30.1 a 0.0 b |
||||||||||||||||||
B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||||
Configuration interaction | CID | 23.4 a 0.0 b |
23.5 a 0.0 b |
11.1 a 0.0 b |
26.8 a 0.0 b |
0.0 b |
0.0 b |
30.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
CISD | 16.9 a 0.0 b |
16.9 a 0.0 b |
3.8 a 0.0 b |
23.2 a 0.0 b |
0.0 b |
0.0 b |
28.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 19.8 a 0.0 b |
19.8 a 0.0 b |
7.3 a 0.0 b |
23.2 a 0.0 b |
22.6 a 0.0 b |
22.2 a 0.0 b |
29.2 a 0.0 b |
NC | 27.0 a 0.0 b |
NC | ||||||||||
QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
24.4 a 0.0 b |
0.0 b |
0.0 b |
29.7 a 0.0 b |
||||||||||||||
Coupled Cluster | CCD | 34.5 a 0.0 b |
34.5 a 0.0 b |
22.1 a 0.0 b |
35.9 a 0.0 b |
35.3 a 0.0 b |
34.5 a 0.0 b |
40.1 a 0.0 b |
NC | 38.8 a 0.0 b |
NC | ||||||||||
CCSD | 0.0 b |
19.9 a 0.0 b |
0.0 b |
0.0 b |
24.6 a 0.0 b |
||||||||||||||||
CCSD(T) | a | a | 0.0 b |
||||||||||||||||||
CCSD(T)=FULL | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -44.6 a 0.0 b |
-8.1 a 0.0 b |
-46.2 a 0.0 b |
a | a | a | -6.2 a 0.0 b |
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density functional | B1B95 | 0.0 b |
||||||||
B3LYP | 6.5 a 0.0 b |
21.0 a 0.0 b |
2.0 a 0.0 b |
18.4 a 0.0 b |
3.5 a 0.0 b |
3.7 a 0.0 b |
21.5 a 0.0 b |
|||
PBEPBE | 25.8 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | a | a | a | a | a | a | 61.1 a 0.0 b |
cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
|
MP2FC// B3LYP/6-31G* | 0.0 b |
||
MP4// HF/6-31G* | 0.0 b |
||
MP4// B3LYP/6-31G* | 0.0 b |
||
MP4// MP2/6-31G* | 0.0 b |
||
Coupled Cluster | CCSD(T)// HF/6-31G* | 0.0 b |
|
CCSD(T)// B3LYP/6-31G* | 0.0 b |
||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |