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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 | C2H4O+ | 75218 | ethylene oxide cation | ![]() |
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b | H2COCH2+ | 74427284 | Methyl, (methyleneoxoniumyl)- | ![]() |
composite | G3B3 | 0.0 a -91.5 b |
---|---|---|
G4 | 0.0 a -88.5 b |
|
CBS-Q | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -1.9 b |
0.0 a -79.0 b |
0.0 a -79.0 b |
0.0 a -82.0 b |
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ROHF | 0.0 a -11.3 b |
0.0 a -11.3 b |
0.0 a -18.7 b |
0.0 a -20.8 b |
0.0 a -22.5 b |
0.0 a -23.0 b |
0.0 a -22.3 b |
0.0 a -25.3 b |
0.0 a -30.2 b |
0.0 a -22.3 b |
0.0 a -26.3 b |
0.0 a -27.5 b |
0.0 a -29.2 b |
0.0 a -21.6 b |
0.0 a -27.8 b |
0.0 a -22.1 b |
0.0 a -27.9 b |
||||
density functional | BLYP | 0.0 a -11.8 b |
0.0 a -96.5 b |
0.0 a -96.5 b |
0.0 a -97.3 b |
0.0 a -96.7 b |
0.0 a -96.7 b |
0.0 a -97.8 b |
0.0 a -99.6 b |
0.0 a -100.6 b |
0.0 a -100.9 b |
0.0 a -102.4 b |
0.0 a -99.8 b |
0.0 a -98.1 b |
0.0 a -101.1 b |
0.0 a -95.2 b |
0.0 a -100.7 b |
0.0 a -95.7 b |
0.0 a -100.7 b |
||
B1B95 | 0.0 a 12.1 b |
0.0 a -81.6 b |
0.0 a -81.6 b |
0.0 a -83.4 b |
0.0 a -75.2 b |
0.0 a -75.2 b |
0.0 a -76.8 b |
0.0 a -77.1 b |
0.0 a -78.9 b |
0.0 a -78.3 b |
0.0 a -80.6 b |
0.0 a -78.3 b |
0.0 a -77.2 b |
0.0 a -78.9 b |
0.0 a -73.8 b |
0.0 a -78.6 b |
|||||
B3LYP | 0.0 a -4.3 b |
0.0 a -95.9 b |
0.0 a -95.9 b |
0.0 a -97.6 b |
0.0 a -96.4 b |
0.0 a -96.8 b |
0.0 a -98.1 b |
0.0 a -99.3 b |
0.0 a -100.8 b |
0.0 a -101.1 b |
0.0 a -103.1 b |
0.0 a -99.7 b |
0.0 a -98.6 b |
0.0 a -101.5 b |
0.0 a -102.5 b |
0.0 a -95.8 b |
0.0 a -101.2 b |
0.0 a -102.3 b |
0.0 a -96.3 b |
0.0 a -101.2 b |
|
B3LYPultrafine | 0.0 a -95.9 b |
0.0 a -96.4 b |
0.0 a -96.8 b |
0.0 a -98.1 b |
0.0 a -99.3 b |
0.0 a -101.1 b |
0.0 a -103.1 b |
0.0 a -99.7 b |
0.0 a -98.6 b |
0.0 a -101.5 b |
0.0 a -95.8 b |
0.0 a -101.2 b |
0.0 a -96.3 b |
0.0 a -101.2 b |
|||||||
B3PW91 | 0.0 a 4.0 b |
0.0 a -88.1 b |
0.0 a -88.1 b |
0.0 a -90.1 b |
0.0 a -85.8 b |
0.0 a -86.1 b |
0.0 a -87.3 b |
0.0 a -88.0 b |
0.0 a -89.6 b |
0.0 a -89.3 b |
0.0 a -91.2 b |
0.0 a -88.4 b |
0.0 a -87.8 b |
0.0 a -89.5 b |
0.0 a -84.5 b |
0.0 a -89.2 b |
0.0 a -85.0 b |
0.0 a -89.2 b |
|||
mPW1PW91 | 0.0 a 6.9 b |
0.0 a -86.2 b |
0.0 a -86.2 b |
0.0 a -88.1 b |
0.0 a -83.9 b |
0.0 a -84.3 b |
0.0 a -85.5 b |
0.0 a -85.9 b |
0.0 a -87.7 b |
0.0 a -87.2 b |
0.0 a -89.4 b |
0.0 a -86.5 b |
0.0 a -86.2 b |
0.0 a -87.6 b |
0.0 a -82.5 b |
0.0 a -87.3 b |
0.0 a -83.1 b |
0.0 a -87.3 b |
|||
M06-2X | 0.0 a 6.2 b |
0.0 a -95.0 b |
0.0 a -95.0 b |
0.0 a -96.0 b |
0.0 a -92.4 b |
0.0 a -92.9 b |
0.0 a -93.9 b |
0.0 a -93.6 b |
0.0 a -95.3 b |
0.0 a -96.6 b |
0.0 a -94.9 b |
0.0 a -94.7 b |
0.0 a -97.1 b |
0.0 a -91.6 b |
0.0 a -96.9 b |
0.0 a -92.2 b |
0.0 a -96.7 b |
||||
PBEPBE | 0.0 a 1.3 b |
0.0 a -84.7 b |
0.0 a -84.7 b |
0.0 a -84.7 b |
0.0 a -78.8 b |
0.0 a -78.8 b |
0.0 a -79.6 b |
0.0 a -81.0 b |
0.0 a -82.1 b |
0.0 a -81.5 b |
0.0 a -83.1 b |
0.0 a -81.9 b |
0.0 a -79.9 b |
0.0 a -82.0 b |
0.0 a -76.6 b |
0.0 a -81.6 b |
0.0 a -77.1 b |
0.0 a -81.6 b |
|||
PBEPBEultrafine | 0.0 a -84.7 b |
0.0 a -78.8 b |
0.0 a -78.8 b |
0.0 a -79.6 b |
0.0 a -81.0 b |
0.0 a -81.5 b |
0.0 a -83.1 b |
0.0 a -81.9 b |
0.0 a -79.9 b |
0.0 a -82.1 b |
0.0 a -76.7 b |
0.0 a -81.6 b |
0.0 a -77.1 b |
0.0 a -81.6 b |
|||||||
PBE1PBE | 0.0 a 9.2 b |
0.0 a -84.4 b |
0.0 a -84.4 b |
0.0 a -85.9 b |
0.0 a -80.6 b |
0.0 a -80.6 b |
0.0 a -82.2 b |
0.0 a -82.5 b |
0.0 a -84.3 b |
0.0 a -83.7 b |
0.0 a -85.9 b |
0.0 a -83.6 b |
0.0 a -82.8 b |
0.0 a -84.4 b |
0.0 a -79.1 b |
0.0 a -84.1 b |
0.0 a -79.6 b |
0.0 a -84.1 b |
|||
HSEh1PBE | 0.0 a 7.9 b |
0.0 a -86.4 b |
0.0 a -86.4 b |
0.0 a -87.8 b |
0.0 a -83.1 b |
0.0 a -83.5 b |
0.0 a -84.6 b |
0.0 a -84.9 b |
0.0 a -86.7 b |
0.0 a -86.5 b |
0.0 a -88.5 b |
0.0 a -86.0 b |
0.0 a -85.1 b |
0.0 a -86.9 b |
0.0 a -81.5 b |
0.0 a -86.6 b |
0.0 a -82.1 b |
0.0 a -86.6 b |
|||
TPSSh | 0.0 a 5.5 b |
0.0 a -81.1 b |
0.0 a -81.1 b |
0.0 a -84.4 b |
0.0 a -82.2 b |
0.0 a -82.5 b |
0.0 a -83.8 b |
0.0 a -84.5 b |
0.0 a -85.9 b |
0.0 a -84.8 b |
0.0 a -87.0 b |
0.0 a -84.9 b |
0.0 a -84.1 b |
0.0 a -85.2 b |
0.0 a -86.3 b |
0.0 a -80.5 b |
0.0 a -84.8 b |
0.0 a -86.1 b |
0.0 a -81.0 b |
0.0 a -84.8 b |
|
wB97X-D | 0.0 a 6.8 b |
0.0 a -86.9 b |
0.0 a -86.9 b |
0.0 a -90.8 b |
0.0 a -87.8 b |
0.0 a -88.4 b |
0.0 a -89.6 b |
0.0 a -89.4 b |
0.0 a -91.4 b |
0.0 a -91.5 b |
0.0 a -93.3 b |
0.0 a -89.0 b |
0.0 a -89.0 b |
0.0 a -91.4 b |
0.0 a -91.7 b |
0.0 a -85.9 b |
0.0 a -90.9 b |
0.0 a -91.6 b |
0.0 a -86.5 b |
0.0 a -90.9 b |
|
B97D3 | 0.0 a -12.6 b |
0.0 a -97.2 b |
0.0 a -97.2 b |
0.0 a -98.4 b |
0.0 a -96.5 b |
0.0 a -96.5 b |
0.0 a -97.3 b |
0.0 a -97.8 b |
0.0 a -98.7 b |
0.0 a -99.7 b |
0.0 a -101.1 b |
0.0 a -99.0 b |
0.0 a -96.2 b |
0.0 a -99.6 b |
0.0 a -100.7 b |
0.0 a -93.5 b |
0.0 a -99.3 b |
0.0 a -100.5 b |
0.0 a -94.3 b |
||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 21.2 b |
|||||||||||||||||||
MP2=FULL | 0.0 a 21.5 b |
||||||||||||||||||||
ROMP2 | 0.0 a 9.5 b |
||||||||||||||||||||
MP3 | 0.0 a -79.9 b |
0.0 a -83.2 b |
0.0 a -88.4 b |
0.0 a -87.0 b |
0.0 a -85.5 b |
||||||||||||||||
MP3=FULL | 0.0 a -80.4 b |
0.0 a -82.1 b |
0.0 a -83.7 b |
0.0 a -80.8 b |
0.0 a -83.4 b |
0.0 a -82.3 b |
0.0 a -88.4 b |
0.0 a -83.6 b |
0.0 a -87.1 b |
0.0 a -84.6 b |
|||||||||||
B2PLYP | 0.0 a 0.8 b |
0.0 a -94.0 b |
0.0 a -94.0 b |
0.0 a -95.8 b |
0.0 a -94.5 b |
0.0 a -95.5 b |
0.0 a -96.9 b |
0.0 a -96.8 b |
0.0 a -98.8 b |
0.0 a -98.8 b |
0.0 a -101.9 b |
0.0 a -98.1 b |
0.0 a -98.2 b |
0.0 a -99.7 b |
0.0 a -94.8 b |
0.0 a -95.4 b |
0.0 a -99.3 b |
||||
B2PLYP=FULL | 0.0 a 0.9 b |
0.0 a -94.1 b |
0.0 a -94.1 b |
0.0 a -95.9 b |
0.0 a -94.7 b |
0.0 a -95.6 b |
0.0 a -97.1 b |
0.0 a -96.7 b |
0.0 a -98.7 b |
0.0 a -98.0 b |
0.0 a -101.8 b |
0.0 a -98.1 b |
0.0 a -98.2 b |
0.0 a -99.6 b |
0.0 a -94.8 b |
0.0 a -99.0 b |
0.0 a -95.4 b |
0.0 a -99.1 b |
|||
B2PLYP=FULLultrafine | 0.0 a 0.9 b |
0.0 a -94.1 b |
0.0 a -94.1 b |
0.0 a -95.9 b |
0.0 a -95.6 b |
0.0 a -97.1 b |
0.0 a -96.7 b |
0.0 a -98.7 b |
0.0 a -98.0 b |
0.0 a -101.8 b |
0.0 a -98.1 b |
0.0 a -94.8 b |
0.0 a -95.4 b |
0.0 a -99.1 b |
|||||||
Configuration interaction | CISD | 0.0 a -88.4 b |
0.0 a -88.4 b |
0.0 a -89.2 b |
0.0 a -83.8 b |
0.0 a -85.9 b |
0.0 a -92.8 b |
0.0 a -90.8 b |
0.0 a -89.7 b |
0.0 a -86.2 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -93.4 b |
0.0 a -93.4 b |
0.0 a -93.4 b |
0.0 a -84.9 b |
0.0 a -87.5 b |
0.0 a -88.3 b |
0.0 a -86.0 b |
0.0 a -89.3 b |
0.0 a -89.5 b |
0.0 a -92.0 b |
0.0 a -88.5 b |
0.0 a -92.0 b |
0.0 a -89.1 b |
0.0 a -86.2 b |
0.0 a -87.0 b |
|||||
QCISD(T) | 0.0 a -83.8 b |
0.0 a -85.7 b |
0.0 a -88.2 b |
0.0 a -90.6 b |
0.0 a -90.3 b |
0.0 a -85.9 b |
0.0 a -87.2 b |
0.0 a -86.1 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a -84.4 b |
0.0 a -88.4 b |
0.0 a -93.3 b |
0.0 a -90.9 b |
0.0 a -90.0 b |
0.0 a -86.1 b |
0.0 a -86.4 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a -84.3 b |
0.0 a -86.3 b |
||||||||||||||||||
CCSD | 0.0 a -85.5 b |
0.0 a -87.9 b |
0.0 a -88.8 b |
0.0 a -86.7 b |
0.0 a -89.7 b |
0.0 a -90.4 b |
0.0 a -93.0 b |
0.0 a -88.9 b |
0.0 a -92.5 b |
0.0 a -90.0 b |
0.0 a -87.0 b |
0.0 a -87.7 b |
|||||||||
CCSD=FULL | 0.0 a -86.0 b |
0.0 a -87.4 b |
0.0 a -89.0 b |
0.0 a -92.8 b |
0.0 a -89.8 b |
0.0 a -87.1 b |
0.0 a -87.9 b |
||||||||||||||
CCSD(T) | 0.0 a -83.6 b |
0.0 a -86.0 b |
0.0 a -86.8 b |
0.0 a -85.2 b |
0.0 a -87.9 b |
0.0 a -90.7 b |
0.0 a -90.5 b |
0.0 a -89.7 b |
0.0 a -89.1 b |
0.0 a -84.7 b |
0.0 a -86.6 b |
0.0 a -85.0 b |
|||||||||
CCSD(T)=FULL | 0.0 a -84.2 b |
0.0 a -92.7 b |
0.0 a -87.8 b |
0.0 a -90.8 b |
0.0 a -89.6 b |
0.0 a -84.4 b |
0.0 a -85.5 b |
0.0 a -85.2 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 | daug-cc-pVDZ | 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 -74.5 b |
0.0 a -71.1 b |
0.0 a -75.7 b |
0.0 a -75.3 b |
|||||
ROHF | 0.0 a -28.0 b |
|||||||||
density functional | BLYP | 0.0 a -101.2 b |
||||||||
B1B95 | 0.0 a -79.3 b |
|||||||||
B3LYP | 0.0 a -89.1 b |
0.0 a -92.8 b |
0.0 a -88.7 b |
0.0 a -92.6 b |
0.0 a -95.6 b |
0.0 a -96.0 b |
0.0 a -101.7 b |
|||
B3LYPultrafine | 0.0 a -101.7 b |
|||||||||
B3PW91 | 0.0 a -89.9 b |
|||||||||
mPW1PW91 | 0.0 a -88.0 b |
|||||||||
M06-2X | 0.0 a -96.7 b |
|||||||||
PBEPBE | 0.0 a -82.3 b |
|||||||||
PBEPBEultrafine | 0.0 a -82.3 b |
|||||||||
PBE1PBE | 0.0 a -84.8 b |
|||||||||
HSEh1PBE | 0.0 a -87.4 b |
|||||||||
TPSSh | 0.0 a -85.8 b |
|||||||||
wB97X-D | 0.0 a -78.0 b |
0.0 a -79.4 b |
0.0 a -76.4 b |
0.0 a -78.7 b |
0.0 a -85.1 b |
0.0 a -85.5 b |
0.0 a -91.4 b |
|||
B97D3 | 0.0 a -99.9 b |
|||||||||
Moller Plesset perturbation | MP3=FULL | 0.0 a -83.1 b |
||||||||
B2PLYP | 0.0 a -99.7 b |
|||||||||
B2PLYP=FULL | 0.0 a -99.2 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -99.2 b |
|||||||||
Configuration interaction | CISD | 0.0 a -89.4 b |
||||||||
Quadratic configuration interaction | QCISD | 0.0 a -88.6 b |
||||||||
QCISD(T)=FULL | 0.0 a -87.9 b |
|||||||||
Coupled Cluster | CCSD | 0.0 a -89.5 b |
||||||||
CCSD=FULL | 0.0 a -87.7 b |
|||||||||
CCSD(T) | 0.0 a -86.8 b |
|||||||||
CCSD(T)=FULL | 0.0 a -87.2 b |