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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 | acetaldehyde, protonated | ![]() |
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b | C2H4OH+ | 9000915 | ethylene oxide, protonated | ![]() |
composite | G4 | 0.0 a 122.0 b |
---|
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 70.9 b |
0.0 a 114.8 b |
0.0 a 114.8 b |
0.0 a 134.0 b |
0.0 a 135.8 b |
0.0 a 135.4 b |
0.0 a 137.1 b |
0.0 a 139.0 b |
0.0 a 138.3 b |
0.0 a 136.1 b |
0.0 a 144.5 b |
0.0 a 138.4 b |
0.0 a 138.6 b |
0.0 a 138.1 b |
|
density functional | LSDA | 0.0 a 54.7 b |
0.0 a 119.9 b |
0.0 a 119.9 b |
0.0 a 131.9 b |
0.0 a 119.0 b |
0.0 a 120.7 b |
0.0 a 121.3 b |
0.0 a 125.0 b |
0.0 a 126.7 b |
0.0 a 120.6 b |
0.0 a 126.6 b |
0.0 a 126.4 b |
0.0 a 123.6 b |
0.0 a 121.9 b |
0.0 a 123.0 b |
BLYP | 0.0 a 62.8 b |
0.0 a 114.3 b |
0.0 a 114.3 b |
0.0 a 127.8 b |
0.0 a 125.5 b |
0.0 a 126.9 b |
0.0 a 127.6 b |
0.0 a 130.3 b |
0.0 a 131.3 b |
0.0 a 127.5 b |
0.0 a 131.2 b |
0.0 a 132.0 b |
0.0 a 129.6 b |
0.0 a 126.6 b |
0.0 a 129.1 b |
|
B1B95 | 0.0 a 57.4 b |
0.0 a 107.2 b |
0.0 a 107.2 b |
0.0 a 123.2 b |
0.0 a 115.2 b |
0.0 a 115.2 b |
0.0 a 116.8 b |
0.0 a 119.0 b |
0.0 a 120.6 b |
0.0 a 116.7 b |
0.0 a 120.0 b |
0.0 a 123.7 b |
0.0 a 117.6 b |
|||
B3LYP | 0.0 a 62.2 b |
0.0 a 115.2 b |
0.0 a 115.2 b |
0.0 a 129.3 b |
0.0 a 126.6 b |
0.0 a 126.9 b |
0.0 a 129.6 b |
0.0 a 130.9 b |
0.0 a 127.8 b |
0.0 a 130.3 b |
0.0 a 132.6 b |
0.0 a 127.4 b |
0.0 a 129.1 b |
|||
B3LYPultrafine | 0.0 a 115.2 b |
0.0 a 125.2 b |
0.0 a 126.6 b |
0.0 a 126.9 b |
0.0 a 129.6 b |
0.0 a 130.3 b |
0.0 a 132.5 b |
0.0 a 129.5 b |
0.0 a 127.4 b |
0.0 a 129.0 b |
||||||
B3PW91 | 0.0 a 62.3 b |
0.0 a 112.4 b |
0.0 a 112.4 b |
0.0 a 126.8 b |
0.0 a 120.3 b |
0.0 a 121.8 b |
0.0 a 121.8 b |
0.0 a 124.6 b |
0.0 a 126.2 b |
0.0 a 122.7 b |
0.0 a 125.5 b |
0.0 a 128.2 b |
0.0 a 124.1 b |
0.0 a 122.8 b |
0.0 a 123.6 b |
|
mPW1PW91 | 0.0 a 61.0 b |
0.0 a 111.0 b |
0.0 a 111.0 b |
0.0 a 126.0 b |
0.0 a 119.1 b |
0.0 a 120.6 b |
0.0 a 120.7 b |
0.0 a 123.3 b |
0.0 a 125.0 b |
0.0 a 121.5 b |
0.0 a 124.4 b |
0.0 a 127.5 b |
0.0 a 123.1 b |
0.0 a 121.8 b |
0.0 a 122.6 b |
|
M06-2X | 0.0 a 51.7 b |
0.0 a 99.2 b |
0.0 a 99.2 b |
0.0 a 119.7 b |
0.0 a 110.8 b |
0.0 a 111.8 b |
0.0 a 111.9 b |
0.0 a 113.9 b |
0.0 a 115.5 b |
0.0 a 113.1 b |
0.0 a 114.2 b |
0.0 a 118.7 b |
0.0 a 113.9 b |
0.0 a 113.6 b |
0.0 a 113.7 b |
|
PBEPBE | 0.0 a 62.1 b |
0.0 a 112.1 b |
0.0 a 112.1 b |
0.0 a 127.4 b |
0.0 a 120.8 b |
0.0 a 122.3 b |
0.0 a 122.8 b |
0.0 a 125.2 b |
0.0 a 126.5 b |
0.0 a 121.9 b |
0.0 a 126.5 b |
0.0 a 128.0 b |
0.0 a 123.8 b |
0.0 a 122.0 b |
0.0 a 123.2 b |
|
PBEPBEultrafine | 0.0 a 112.1 b |
0.0 a 120.8 b |
0.0 a 122.3 b |
0.0 a 122.7 b |
0.0 a 125.2 b |
0.0 a 126.5 b |
0.0 a 128.0 b |
0.0 a 123.8 b |
0.0 a 122.0 b |
0.0 a 123.2 b |
||||||
PBE1PBE | 0.0 a 60.1 b |
0.0 a 110.7 b |
0.0 a 110.7 b |
0.0 a 126.5 b |
0.0 a 118.8 b |
0.0 a 118.8 b |
0.0 a 120.3 b |
0.0 a 122.8 b |
0.0 a 124.4 b |
0.0 a 120.8 b |
0.0 a 123.7 b |
0.0 a 127.1 b |
0.0 a 122.2 b |
0.0 a 121.3 b |
0.0 a 121.7 b |
|
HSEh1PBE | 0.0 a 60.6 b |
0.0 a 112.2 b |
0.0 a 112.2 b |
0.0 a 127.3 b |
0.0 a 119.9 b |
0.0 a 121.3 b |
0.0 a 121.4 b |
0.0 a 123.9 b |
0.0 a 125.5 b |
0.0 a 122.0 b |
0.0 a 124.9 b |
0.0 a 128.1 b |
0.0 a 123.5 b |
0.0 a 122.4 b |
0.0 a 123.0 b |
|
TPSSh | 0.0 a 54.4 b |
0.0 a 97.8 b |
0.0 a 97.8 b |
0.0 a 113.5 b |
0.0 a 109.5 b |
0.0 a 109.5 b |
0.0 a 112.1 b |
0.0 a 113.6 b |
0.0 a 109.8 b |
0.0 a 113.2 b |
0.0 a 111.4 b |
0.0 a 109.7 b |
0.0 a 110.9 b |
|||
wB97X-D | 0.0 a 62.2 b |
0.0 a 113.8 b |
0.0 a 113.8 b |
0.0 a 126.8 b |
0.0 a 120.9 b |
0.0 a 122.6 b |
0.0 a 122.6 b |
0.0 a 125.5 b |
0.0 a 127.2 b |
0.0 a 124.2 b |
0.0 a 126.5 b |
0.0 a 129.1 b |
0.0 a 126.0 b |
0.0 a 124.3 b |
||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 70.1 b |
0.0 a 106.9 b |
0.0 a 106.9 b |
0.0 a 119.0 b |
0.0 a 111.7 b |
0.0 a 111.1 b |
0.0 a 116.4 b |
0.0 a 117.9 b |
0.0 a 112.4 b |
0.0 a 115.3 b |
0.0 a 122.9 b |
0.0 a 113.8 b |
0.0 a 111.3 b |
||
MP2=FULL | 0.0 a 70.1 b |
0.0 a 106.9 b |
0.0 a 106.9 b |
0.0 a 119.0 b |
0.0 a 111.1 b |
0.0 a 112.1 b |
0.0 a 111.4 b |
0.0 a 116.6 b |
0.0 a 118.1 b |
0.0 a 113.5 b |
0.0 a 115.3 b |
0.0 a 123.2 b |
0.0 a 113.2 b |
0.0 a 113.8 b |
0.0 a 111.5 b |
|
MP3 | 0.0 a 113.9 b |
0.0 a 113.7 b |
0.0 a 117.0 b |
0.0 a 125.7 b |
0.0 a 117.3 b |
|||||||||||
MP3=FULL | 0.0 a 103.8 b |
0.0 a 103.8 b |
0.0 a 118.4 b |
0.0 a 114.2 b |
0.0 a 114.5 b |
0.0 a 113.9 b |
0.0 a 118.9 b |
0.0 a 120.4 b |
0.0 a 117.5 b |
0.0 a 117.0 b |
0.0 a 126.0 b |
0.0 a 117.5 b |
0.0 a 117.9 b |
0.0 a 115.8 b |
||
MP4 | 0.0 a 104.9 b |
0.0 a 113.8 b |
0.0 a 118.9 b |
0.0 a 115.5 b |
0.0 a 124.2 b |
0.0 a 114.1 b |
0.0 a 114.1 b |
0.0 a 112.2 b |
||||||||
MP4=FULL | 0.0 a 105.0 b |
0.0 a 114.3 b |
0.0 a 119.2 b |
0.0 a 124.6 b |
0.0 a 113.8 b |
0.0 a 112.4 b |
||||||||||
B2PLYP | 0.0 a 67.3 b |
0.0 a 111.8 b |
0.0 a 111.8 b |
0.0 a 125.9 b |
0.0 a 120.9 b |
0.0 a 122.1 b |
0.0 a 122.0 b |
0.0 a 125.5 b |
0.0 a 126.9 b |
0.0 a 123.2 b |
0.0 a 125.3 b |
0.0 a 130.0 b |
0.0 a 124.2 b |
0.0 a 123.3 b |
0.0 a 123.4 b |
|
B2PLYP=FULL | 0.0 a 67.3 b |
0.0 a 111.9 b |
0.0 a 111.9 b |
0.0 a 125.9 b |
0.0 a 121.1 b |
0.0 a 122.2 b |
0.0 a 122.1 b |
0.0 a 125.6 b |
0.0 a 127.0 b |
0.0 a 123.6 b |
0.0 a 125.4 b |
0.0 a 130.1 b |
0.0 a 124.4 b |
0.0 a 123.3 b |
0.0 a 123.5 b |
|
Configuration interaction | CID | 0.0 a 106.5 b |
0.0 a 106.5 b |
0.0 a 121.5 b |
0.0 a 117.4 b |
0.0 a 121.8 b |
||||||||||
CISD | 0.0 a 107.3 b |
0.0 a 107.3 b |
0.0 a 122.3 b |
0.0 a 118.2 b |
0.0 a 122.6 b |
|||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 106.2 b |
0.0 a 106.2 b |
0.0 a 120.4 b |
0.0 a 116.6 b |
0.0 a 116.4 b |
0.0 a 115.7 b |
0.0 a 121.8 b |
0.0 a 122.5 b |
0.0 a 118.4 b |
0.0 a 119.0 b |
0.0 a 127.5 b |
0.0 a 118.9 b |
0.0 a 118.7 b |
0.0 a 117.4 b |
|
QCISD(T) | 0.0 a 114.4 b |
0.0 a 119.4 b |
0.0 a 116.8 b |
0.0 a 125.3 b |
0.0 a 116.0 b |
0.0 a 115.9 b |
0.0 a 114.4 b |
|||||||||
QCISD(T)=FULL | 0.0 a 114.9 b |
0.0 a 114.0 b |
0.0 a 125.6 b |
0.0 a 116.4 b |
0.0 a 115.9 b |
0.0 a 114.5 b |
||||||||||
Coupled Cluster | CCD | 0.0 a 103.0 b |
0.0 a 103.0 b |
0.0 a 117.2 b |
0.0 a 113.0 b |
0.0 a 113.1 b |
0.0 a 112.6 b |
0.0 a 117.9 b |
0.0 a 119.1 b |
0.0 a 115.5 b |
0.0 a 115.9 b |
0.0 a 124.4 b |
0.0 a 116.3 b |
0.0 a 116.7 b |
||
CCSD | 0.0 a 115.5 b |
0.0 a 117.5 b |
0.0 a 118.1 b |
0.0 a 126.6 b |
0.0 a 118.2 b |
|||||||||||
CCSD=FULL | 0.0 a 115.9 b |
0.0 a 118.7 b |
0.0 a 118.2 b |
0.0 a 126.9 b |
0.0 a 118.4 b |
0.0 a 118.2 b |
||||||||||
CCSD(T) | 0.0 a 114.4 b |
0.0 a 114.4 b |
0.0 a 119.3 b |
0.0 a 116.8 b |
0.0 a 125.2 b |
0.0 a 116.0 b |
0.0 a 116.0 b |
0.0 a 114.4 b |
||||||||
CCSD(T)=FULL | 0.0 a 114.8 b |
0.0 a 116.9 b |
0.0 a 125.6 b |
0.0 a 116.3 b |
0.0 a 116.0 b |
|||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-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 126.9 b |
0.0 a 128.4 b |
0.0 a 126.6 b |
0.0 a 129.9 b |
0.0 a 131.6 b |
0.0 a 131.6 b |
|||
density functional | B3LYP | 0.0 a 114.5 b |
0.0 a 114.4 b |
0.0 a 117.2 b |
0.0 a 118.1 b |
0.0 a 123.7 b |
0.0 a 124.1 b |
|||
wB97X-D | 0.0 a 112.3 b |
0.0 a 110.1 b |
0.0 a 115.2 b |
0.0 a 114.5 b |
0.0 a 121.4 b |
0.0 a 121.8 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 107.8 b |
0.0 a 104.3 b |
0.0 a 105.9 b |
0.0 a 105.0 b |
0.0 a 112.8 b |
0.0 a 112.7 b |