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 | CH3CH2O | 2154509 | Ethoxy radical | 0.0 | |
b | CH3CHOH | 2348461 | 1-hydroxy-ethyl radical | ||
c | CH2CH2OH | 4422542 | 2-hydroxy ethyl radical | ||
d | CH3OCH2 | 16520040 | methoxymethyl radical |
composite | G3B3 | 0.0 a -34.4 b -8.0 c 21.1 d |
---|---|---|
G4 | NC NC |
|
CBS-Q | 0.0 a -39.4 b -10.2 c 15.0 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 | 0.0 a 102.9 b 140.9 c 115.9 d |
0.0 a 42.2 b 65.3 c 75.5 d |
0.0 a 42.2 b 65.3 c 75.5 d |
0.0 a 32.4 b 52.6 c 89.9 d |
0.0 a 26.1 b 49.0 c 65.3 d |
0.0 a 12.4 b 35.2 c 63.9 d |
0.0 a 6.0 b 26.4 c 59.5 d |
0.0 a 23.8 b 45.8 c 62.4 d |
0.0 a 8.0 b 29.8 c 59.9 d |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a 4.9 b 26.4 c 55.6 d |
|||
ROHF | 0.0 a 50.7 b 65.2 c 75.5 d |
0.0 a 50.7 b 65.2 c 75.5 d |
0.0 a 41.4 b 52.6 c 89.9 d |
0.0 a 36.5 b 48.9 c 65.3 d |
0.0 a 22.9 b 35.3 c 63.9 d |
0.0 a 30.6 b 40.9 c 61.3 d |
0.0 a 34.4 b 45.9 c 62.4 d |
0.0 a 18.8 b 29.8 c 59.9 d |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||
density functional | LSDA | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -21.2 b 31.4 c 32.3 d |
0.0 a -28.5 b 23.2 c 13.6 d |
0.0 a -39.3 b 12.4 c 13.6 d |
0.0 a -43.8 b 2.3 c 14.5 d |
0.0 a -30.1 b 21.3 c 16.0 d |
0.0 a -45.4 b 5.3 c 13.4 d |
0.0 a -43.7 b 6.9 c 7.0 d |
NC NC |
0.0 a -43.7 b 7.9 c 9.4 d |
0.0 a -49.6 b -1.7 c 9.0 d |
0.0 a -49.5 b -5.4 c 12.9 d |
0.0 a -51.6 b -5.5 c 8.8 d |
||||
BLYP | 0.0 a 27.7 b 99.9 c 26.6 d |
NC NC NC |
NC NC NC |
0.0 a -0.6 b 41.0 c 39.2 d |
NC NC NC |
NC NC NC |
0.0 a -26.8 b 9.9 c 21.5 d |
0.0 a -14.1 b 28.5 c 21.9 d |
0.0 a -27.9 b 14.3 c 19.9 d |
NC NC NC |
NC NC |
NC NC NC |
0.0 a -31.6 b 7.8 c 16.4 d |
|||||||
B1B95 | 0.0 a 41.0 b 113.7 c 51.1 d |
NC NC NC |
NC NC NC |
0.0 a -0.6 b 40.7 c 52.4 d |
NC NC NC |
NC NC NC |
0.0 a -28.2 b 9.8 c 28.0 d |
0.0 a -12.7 b 29.2 c 29.9 d |
0.0 a -28.1 b 13.3 c 27.4 d |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
0.0 a -32.4 b 4.0 c 28.1 d |
0.0 a -34.2 b 3.7 c 21.6 d |
|||||
B3LYP | 0.0 a 42.1 b 108.9 c 46.0 d |
NC NC NC |
NC NC NC |
0.0 a 1.1 b 39.5 c 47.5 d |
0.0 a -6.9 b 32.1 c 28.8 d |
NC NC NC |
0.0 a -26.7 b 7.8 c 25.0 d |
0.0 a -12.6 b 26.6 c 26.3 d |
0.0 a -27.2 b 11.6 c 24.0 d |
NC NC NC |
NC NC |
NC NC NC |
0.0 a -31.1 b 5.6 c 19.7 d |
0.0 a -33.1 b |
0.0 a -32.4 b 0.7 c 24.1 d |
0.0 a -34.0 b 1.2 c 18.7 d |
0.0 a -34.6 b |
|||
B3LYPultrafine | NC NC NC |
0.0 a -33.9 b 1.2 c 18.7 d |
||||||||||||||||||
B3PW91 | 0.0 a 43.6 b 110.7 c 53.6 d |
NC NC NC |
NC NC NC |
0.0 a -2.0 b 36.9 c 51.3 d |
NC NC NC |
NC NC NC |
0.0 a -30.4 b 5.1 c 26.7 d |
0.0 a -15.0 b 24.1 c 28.8 d |
0.0 a -30.5 b 8.3 c 26.3 d |
NC NC NC |
NC NC |
NC NC NC |
0.0 a -34.6 b 2.5 c 21.7 d |
|||||||
mPW1PW91 | 0.0 a 47.8 b 112.9 c 59.0 d |
NC NC NC |
NC NC NC |
0.0 a -0.4 b 37.2 c 54.3 d |
NC NC NC |
NC NC NC |
0.0 a -29.7 b 4.9 c 28.4 d |
0.0 a -13.4 b 24.6 c 30.8 d |
0.0 a -29.2 b 8.6 c 28.2 d |
NC NC NC |
NC NC |
NC NC NC |
0.0 a -33.3 b 3.0 c 23.6 d |
0.0 a -33.2 b -0.1 c 28.5 d |
0.0 a -35.8 b -0.7 c 22.6 d |
|||||
M06-2X | 0.0 a 41.3 b 46.6 d |
NC NC NC |
0.0 a 5.9 b 45.3 c 35.1 d |
0.0 a -2.4 b 33.5 c 48.3 d |
0.0 a -16.7 b 20.3 c 20.6 d |
0.0 a -28.4 b 8.7 c 19.8 d |
0.0 a -34.6 b -1.5 c 17.7 d |
0.0 a -18.9 b 17.0 c 19.7 d |
0.0 a -34.3 b 1.1 c 17.0 d |
0.0 a -34.7 b 3.0 c |
NC NC |
0.0 a -34.4 b 3.8 c 15.1 d |
0.0 a -39.4 b -5.4 c 12.0 d |
0.0 a -40.8 b -8.5 c |
0.0 a -41.4 b -8.4 c 11.3 d |
|||||
PBEPBE | 0.0 a 27.3 b 102.5 c 33.8 d |
NC NC NC |
NC NC NC |
0.0 a -4.3 b 39.2 c 44.6 d |
NC NC NC |
0.0 a -25.2 b 18.6 c 25.4 d |
0.0 a -31.3 b 7.6 c 24.6 d |
0.0 a -16.8 b 27.0 c 25.8 d |
0.0 a -31.8 b 11.6 c 23.5 d |
0.0 a -29.5 b 13.6 c 19.3 d |
NC NC |
0.0 a -29.0 b 15.3 c 21.9 d |
0.0 a -36.1 b 4.9 c 19.4 d |
0.0 a -36.0 b 1.4 c 24.2 d |
0.0 a -38.6 b 0.5 c 18.8 d |
|||||
HSEh1PBE | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a 0.4 b 38.4 c 55.4 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||||
TPSSh | 0.0 a -2.3 b 36.0 c 28.4 d |
NC NC NC |
NC NC NC |
NC NC NC |
||||||||||||||||
wB97X-D | 0.0 a 0.5 b 45.4 c 38.4 d |
0.0 a -13.3 b 25.9 c 29.0 d |
0.0 a -31.1 b 4.2 c 26.0 d |
0.0 a -30.4 b 8.3 c 26.0 d |
0.0 a -30.6 b 6.4 c 26.9 d |
0.0 a -14.8 b 4.2 c 26.0 d |
0.0 a -33.5 b 3.7 c 21.7 d |
0.0 a -35.5 b 0.5 c 21.1 d |
||||||||||||
B97D3 | NC NC |
NC NC |
0.0 a 6.0 c 23.3 d |
0.0 a 10.2 c 23.1 d |
0.0 a -36.7 b 0.2 c 17.0 d |
0.0 a 7.0 c 23.7 d |
0.0 a 3.9 c 18.5 d |
0.0 a -0.4 c 17.9 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 | 0.0 a 79.6 b 128.1 c 87.0 d |
NC NC NC |
NC NC NC |
0.0 a -13.2 b 15.4 c 42.3 d |
0.0 a -27.8 b 5.6 c 17.4 d |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
0.0 a -54.6 b -22.8 c 2.9 d |
NC NC NC |
NC NC |
||||
MP2=FULL | 0.0 a 79.7 b 128.3 c 87.3 d |
NC NC NC |
NC NC NC |
0.0 a -13.3 b 15.3 c 42.1 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
ROMP2 | 0.0 a 80.0 b 130.6 c 87.4 d |
NC NC NC |
NC NC NC |
0.0 a -13.9 b 18.6 c 41.8 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||
MP3 | NC NC NC |
|||||||||||||||||||
MP3=FULL | NC NC NC |
NC NC NC |
||||||||||||||||||
MP4 | NC NC |
NC NC |
NC NC |
|||||||||||||||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
0.0 a 6.5 b 31.3 c 62.6 d |
NC NC NC |
0.0 a -5.8 b 23.1 c 37.5 d |
||||||||||||||
CISD | NC NC NC |
NC NC NC |
0.0 a 6.5 b 32.5 c 61.3 d |
NC NC NC |
0.0 a -5.4 b 24.6 c 37.2 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 | NC NC NC |
NC NC NC |
0.0 a -1.9 b 27.1 c 50.4 d |
NC NC NC |
0.0 a -36.0 b -3.1 c 14.5 d |
NC NC NC |
NC NC NC |
0.0 a -43.5 b -10.6 c 11.8 d |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
||||||
QCISD(T) | NC NC |
0.0 a -31.6 b 19.8 d |
||||||||||||||||||
Coupled Cluster | CCD | NC NC NC |
NC NC NC |
0.0 a 2.0 b 27.3 c 57.5 d |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -10.8 b 19.5 c 34.0 d |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
||||||
CCSD | NC NC NC |
NC NC NC |
0.0 a -29.9 b 24.3 d |
|||||||||||||||||
CCSD(T) | NC NC |
NC NC |
NC NC |
|||||||||||||||||
CCSD(T)=FULL | NC NC |
NC NC |
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 | 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 | -77180.6 b -77165.0 c -77125.9 d |
-77340.6 b -77321.4 c -77305.1 d |
0.0 a 32.5 b 49.3 c 90.9 d |
-77364.0 b -77343.8 c -77323.0 d |
0.0 a 33.1 b 50.3 c 91.4 d |
0.0 a 32.8 b 50.4 c 91.4 d |
NC NC NC |
||
density functional | B3LYP | -79064.8 b -79033.1 c -79020.0 d |
-79172.2 b -79137.6 d |
-79088.6 b -79056.0 c -79040.9 d |
-79202.7 b -79168.9 c -79163.2 d |
NC NC NC |
NC NC NC |
0.0 a -33.0 b 2.9 c 19.6 d |
||
PBEPBE | 0.0 a -37.4 b 2.9 c 19.7 d |
|||||||||
Moller Plesset perturbation | MP2 | -77845.1 b -77821.3 c -77792.4 d |
-78390.9 b -78362.4 c -78348.7 d |
-77944.7 b -77919.6 c -77889.8 d |
-78490.8 b -78460.8 c -78443.9 d |
NC NC NC |
NC NC NC |
NC NC NC |