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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 | CH3CHOH | 2348461 | 1-hydroxy-ethyl radical | ![]() |
|
b | CH2CH2OH | 4422542 | 2-hydroxy ethyl radical | ![]() |
|
c | CH3OCH2 | 16520040 | methoxymethyl radical | ![]() |
|
d | CH3CH2O | 2154509 | Ethoxy radical | 0.0 | ![]() |
semi-empirical | PM3 | -30.0 b -14.0 c 0.0 d |
---|---|---|
PM6 | 222.3 b |
|
composite | G1 | -36.9 a 174.9 b 14.4 c 0.0 d |
G2MP2 | -40.6 a 171.7 b 11.2 c 0.0 d |
|
G2 | -38.5 a 145.5 b 13.7 c 0.0 d |
|
G3 | -39.5 a 144.1 b 15.3 c 0.0 d |
|
G3B3 | -32.8 a 136.1 b 22.7 c 0.0 d |
|
G3MP2 | 0.0 d |
|
G4 | -31.8 a 136.4 b 23.1 c 0.0 d |
|
CBS-Q | -39.8 a 144.9 b 14.6 c 0.0 d |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 103.8 a 341.9 b 116.4 c 0.0 d |
42.5 a 246.7 b 75.8 c 0.0 d |
42.5 a 246.7 b 75.8 c 0.0 d |
33.4 a 237.4 b 91.1 c 0.0 d |
26.2 a 233.4 b 65.4 c 0.0 d |
12.6 a 219.2 b 64.0 c 0.0 d |
6.2 a 210.4 b 59.7 c 0.0 d |
23.9 a 229.8 b 62.5 c 0.0 d |
8.1 a 212.8 b 60.0 c 0.0 d |
a b c |
NC NC |
a b c |
a b c |
a | a b c |
a b c |
a | a b c |
|
ROHF | 50.8 a 246.7 b 75.8 c 0.0 d |
50.8 a 246.7 b 75.8 c 0.0 d |
42.3 a 237.4 b 91.1 c 0.0 d |
36.5 a 233.4 b 65.4 c 0.0 d |
23.0 a 219.2 b 64.0 c 0.0 d |
30.5 a 225.3 b 61.4 c 0.0 d |
34.4 a 229.8 b 62.5 c 0.0 d |
18.7 a 212.8 b 60.0 c 0.0 d |
NC NC |
a b c |
a b c |
a | a b c |
a b c |
a | |||||
density functional | LSDA | a b c |
a b c |
a b c |
-20.4 a 196.9 b 33.6 c 0.0 d |
-28.2 a 188.9 b 13.9 c 0.0 d |
-38.8 a 177.9 b 14.0 c 0.0 d |
-43.2 a 167.7 b 15.4 c 0.0 d |
-29.5 a 186.3 b 16.6 c 0.0 d |
-44.8 a 170.0 b 14.1 c 0.0 d |
-43.2 a 171.7 b 7.3 c 0.0 d |
NC NC |
-43.1 a 171.6 b 9.9 c 0.0 d |
-48.8 a 162.9 b 9.9 c 0.0 d |
-48.7 a 159.6 b 13.9 c 0.0 d |
-50.7 a 159.1 b 10.0 c 0.0 d |
||||
BLYP | 27.9 a 26.6 c 0.0 d |
a b c |
a b c |
-0.7 a 41.5 b 39.3 c 0.0 d |
a b c |
a b c |
-26.8 a 174.2 b 21.6 c 0.0 d |
-14.2 a 192.3 b 21.8 c 0.0 d |
-27.9 a 177.9 b 19.9 c 0.0 d |
a b c |
NC NC |
a b c |
-31.6 a 171.6 b 16.5 c 0.0 d |
NC | NC | |||||
B1B95 | 41.8 a 297.9 b 51.7 c 0.0 d |
a b c |
a b c |
0.2 a 213.3 b 53.5 c 0.0 d |
a b c |
a b c |
-28.4 a 181.5 b 27.9 c 0.0 d |
-12.9 a 200.5 b 29.7 c 0.0 d |
-28.4 a 184.2 b 27.2 c 0.0 d |
a b c |
NC NC |
a b c |
a b c |
-32.8 a 174.8 b 27.9 c 0.0 d |
-34.7 a 174.1 b 21.4 c 0.0 d |
|||||
B3LYP | 42.5 a 291.0 b 46.2 c 0.0 d |
a b c |
a b c |
1.5 a 209.7 b 48.1 c 0.0 d |
a b c |
a b c |
-27.0 a 177.7 b 24.9 c 0.0 d |
-12.8 a 196.2 b 26.1 c 0.0 d |
-27.5 a 180.8 b 23.8 c 0.0 d |
a b c |
NC NC |
a b c |
-31.5 a 174.5 b 19.4 c 0.0 d |
-33.4 a 0.0 d |
-32.6 a 170.0 b 24.1 c 0.0 d |
-34.0 a 170.3 b 18.8 c 0.0 d |
-34.8 a 0.0 d |
|||
B3LYPultrafine | NC | a b c |
NC | NC | NC | NC | NC | NC | NC | -34.0 a 2.0 b 18.8 c 0.0 d |
||||||||||
B3PW91 | 44.0 a 294.1 b 53.7 c 0.0 d |
a b c |
a b c |
-1.4 a 208.1 b 52.1 c 0.0 d |
a b c |
a b c |
-30.5 a 175.8 b 26.7 c 0.0 d |
-15.1 a 194.4 b 28.7 c 0.0 d |
-30.6 a 178.3 b 26.2 c 0.0 d |
a b c |
NC NC |
a b c |
-34.8 a 172.1 b 21.6 c 0.0 d |
NC | NC | |||||
mPW1PW91 | 48.2 a 297.8 b 59.1 c 0.0 d |
a b c |
a b c |
0.2 a 209.9 b 55.2 c 0.0 d |
a b c |
a b c |
-29.8 a 177.0 b 28.4 c 0.0 d |
-13.6 a 196.2 b 30.6 c 0.0 d |
-29.4 a 179.7 b 28.1 c 0.0 d |
a b c |
NC NC |
a b c |
-33.7 a 173.6 b 23.4 c 0.0 d |
-33.6 a 170.9 b 28.3 c 0.0 d |
-36.0 a 170.0 b 22.6 c 0.0 d |
|||||
M06-2X | 42.7 a 290.8 b 47.6 c 0.0 d |
a b c |
a b c |
-1.4 a 206.8 b 49.4 c 0.0 d |
-16.1 a 193.1 b 21.1 c 0.0 d |
-27.7 a 181.1 b 20.3 c 0.0 d |
-34.0 a 171.0 b 18.4 c 0.0 d |
-18.5 a 189.3 b 20.0 c 0.0 d |
-33.8 a 173.1 b 17.4 c 0.0 d |
-34.0 a 175.0 b 0.0 d |
NC NC |
-33.6 a 175.1 b 15.7 c 0.0 d |
-38.9 a 166.7 b 12.4 c 0.0 d |
-40.2 a 164.4 b 0.0 d |
-40.9 a 163.3 b 11.9 c 0.0 d |
|||||
PBEPBE | 27.5 a 279.5 b 33.8 c 0.0 d |
a b c |
a b c |
-4.0 a 204.3 b 45.2 c 0.0 d |
a b c |
-25.5 a 183.6 b 25.1 c 0.0 d |
-31.0 a 173.0 b 25.0 c 0.0 d |
-16.7 a 191.9 b 25.9 c 0.0 d |
-31.6 a 176.3 b 23.7 c 0.0 d |
-30.1 a 177.6 b 18.7 c 0.0 d |
NC NC |
-29.1 a 178.6 b 21.7 c 0.0 d |
-35.8 a 169.3 b 19.7 c 0.0 d |
-35.7 a 166.1 b 24.7 c 0.0 d |
-38.2 a 164.9 b 19.4 c 0.0 d |
|||||
PBEPBEultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
PBE1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
HSEh1PBE | a b c |
a b c |
a b c |
0.7 a 210.2 b 55.9 c 0.0 d |
a b c |
a b c |
a | a b c |
a b c |
a b c |
NC NC |
a b c |
a b c |
a b c |
a b c |
|||||
TPSSh | NC | NC | NC | NC | a b c |
NC | a b c |
NC | NC | a b c |
NC | NC | a b c |
NC | NC | NC | NC | |||
wB97X-D | NC | NC | 0.9 a 217.9 b 38.8 c 0.0 d |
NC | -13.3 a 200.4 b 28.9 c 0.0 d |
NC | -30.9 a 178.3 b 26.2 c 0.0 d |
NC | -30.0 a 181.7 b 26.3 c 0.0 d |
NC | -30.2 a 180.2 b 27.3 c 0.0 d |
-14.4 a 178.3 b 26.2 c 0.0 d |
-33.3 a 176.7 b 22.0 c 0.0 d |
NC | NC | -35.3 a 173.1 b 21.4 c 0.0 d |
NC | |||
B97D3 | b c |
b c |
172.2 b 23.2 c 0.0 d |
175.3 b 22.6 c 0.0 d |
-36.5 a 165.9 b 17.3 c 0.0 d |
172.9 b 23.8 c 0.0 d |
169.2 b 18.4 c 0.0 d |
165.1 b 18.1 c 0.0 d |
||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 79.9 a 316.9 b 87.0 c 0.0 d |
a b c |
a b c |
-13.0 a 189.3 b 42.7 c 0.0 d |
a b c |
a b c |
NC NC |
a b c |
a b c |
a b c |
NC NC |
a b c |
a b c |
a | a b c |
a c |
a | ||
MP2=FULL | 80.1 a 317.1 b 87.3 c 0.0 d |
a b c |
a b c |
-13.1 a 189.3 b 42.6 c 0.0 d |
a b c |
a b c |
a b c |
a b c |
a b c |
a b c |
NC NC |
a b c |
a b c |
a | a b c |
a b c |
a | |||
ROMP2 | 80.3 a 131.5 b 87.4 c 0.0 d |
a b c |
a b c |
-13.7 a 19.8 b 42.3 c 0.0 d |
a c |
a c |
a c |
a c |
a c |
a c |
NC | a c |
a c |
a c |
||||||
MP3 | a b c |
a | NC | NC | NC | |||||||||||||||
MP3=FULL | NC | NC | NC | a b c |
NC | a b c |
NC | NC | NC | NC | NC | NC | NC | |||||||
MP4 | a c |
a c |
a c |
NC | NC | a | NC | NC | ||||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | ||||||||||||||
B2PLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
Configuration interaction | CID | a b c |
a b c |
7.1 a 207.5 b 63.5 c 0.0 d |
a b c |
-6.1 a 200.8 b 37.2 c 0.0 d |
||||||||||||||
CISD | a b c |
a b c |
7.0 a 208.1 b 62.1 c 0.0 d |
a b c |
-5.7 a 201.9 b 36.9 c 0.0 d |
|||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | a b c |
NC NC NC |
-1.5 a 198.1 b 51.0 c 0.0 d |
a b c |
-36.3 a 172.0 b 14.2 c 0.0 d |
a b c |
a b c |
-44.1 a 162.2 b 11.1 c 0.0 d |
a c |
NC NC |
a b c |
a c |
a c |
||||||
QCISD(T) | a c |
NC | NC | -31.8 a 19.4 c 0.0 d |
a | NC | ||||||||||||||
QCISD(T)=FULL | NC | NC | NC | NC | NC | |||||||||||||||
Coupled Cluster | CCD | a b c |
a b c |
2.5 a 199.7 b 58.2 c 0.0 d |
a b c |
a b c |
a b c |
-11.3 a 192.8 b 33.4 c 0.0 d |
a b c |
a c |
NC NC |
a b c |
a c |
a c |
c |
|||||
CCSD | a b c |
NC | NC | a b c |
a c |
NC | ||||||||||||||
CCSD=FULL | NC | NC | NC | NC | NC | |||||||||||||||
CCSD(T) | a c |
NC | NC | a c |
a | a c |
||||||||||||||
CCSD(T)=FULL | a c |
NC | a c |
a | a 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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | a b c |
a b c |
33.0 a 232.0 b 91.6 c 0.0 d |
a b c |
32.7 a 234.2 b 91.4 c 0.0 d |
32.7 a 234.2 b 91.5 c 0.0 d |
a b c |
||
density functional | B3LYP | a b c |
a c |
a b c |
a b c |
a b c |
a b c |
-33.1 a 172.6 b 19.7 c 0.0 d |
||
PBEPBE | -37.1 a 167.7 b 20.1 c 0.0 d |
|||||||||
wB97X-D | -79079.3 a | -79191.2 a | -79101.2 a | -79218.8 a | NC | NC | ||||
Moller Plesset perturbation | MP2 | a b c |
a b c |
a b c |
a b c |
a b c |
a b c |
a b c |