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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 | CH3CH2COOH | 79094 | Propanoic Acid | ![]() |
|
b | CH3COOCH3 | 79209 | methyl acetate | 0.0 | ![]() |
c | HCOOC2H5 | 109944 | Ethyl formate | 10.5 | ![]() |
d | C3H6O2 | 646060 | 1,3-Dioxolane | 110.8 | ![]() |
semi-empirical | AM1 | 185.7 a 0.0 b 11.0 d |
---|---|---|
PM3 | 183.4 a 0.0 b 281.1 d |
|
PM6 | -31.5 a 0.0 b 26.7 c 70.7 d |
|
MNDOd | 0.0 b 2.8 d |
|
composite | G1 | -34.4 a 0.0 b 21.8 c 128.3 d |
G2MP2 | -36.3 a 0.0 b 20.0 c 125.1 d |
|
G2 | -36.4 a 0.0 b 20.5 c 88.5 d |
|
G3 | -69.6 a 0.0 b -10.6 c 58.1 d |
|
G3B3 | -38.4 a 0.0 b 20.1 c 123.1 d |
|
G3MP2 | 0.0 b 127.1 d |
|
G4 | 0.0 b 19.8 c 119.4 d |
|
CBS-Q | 184.8 a 0.0 b 243.3 c 347.3 d |
|
molecular mechanics | MM3 | 0.0 b 109.3 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.2 a 0.0 b 22.2 c -49.0 d |
-24.3 a 0.0 b 24.6 c 99.0 d |
-24.3 a 0.0 b 24.6 c 99.0 d |
-35.4 a 0.0 b 26.7 c 118.9 d |
-17.5 a 0.0 b 20.8 c 121.6 d |
-36.9 a 0.0 b 21.3 c 123.0 d |
-37.2 a 0.0 b 21.0 c 385.7 d |
-26.4 a 0.0 b 20.0 c 126.1 d |
-38.7 a 0.0 b 20.6 c 126.5 d |
-34.2 a 0.0 b 21.8 c 124.3 d |
0.0 b 21.1 c 124.4 d |
-35.7 a 0.0 b 20.3 c 385.6 d |
-39.1 a 0.0 b 21.1 c 127.6 d |
-35.6 a 0.0 b 20.6 c 124.3 d |
-41.4 a 0.0 b 20.2 c 118.3 d |
-35.1 a 0.0 b 20.6 c 122.7 d |
0.0 b 124.3 d |
-35.1 a 0.0 b 20.6 c |
density functional | LSDA | NC |
NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC |
|||
BLYP | 0.0 b 36.0 d |
0.0 b 127.4 d |
0.0 b 127.4 d |
-3696.1 a 0.0 b -3657.0 c -3537.3 d |
-16.5 a 0.0 b 15.5 c 130.4 d |
-26.5 a 0.0 b 15.7 c 131.7 d |
-31.5 a 0.0 b 16.0 c 132.3 d |
-23.0 a 0.0 b 14.9 c 140.9 d |
-33.7 a 0.0 b 15.5 c 142.2 d |
-25.6 a 0.0 b 16.3 c 129.1 d |
NC |
NC NC |
-31.7 a 0.0 b 15.3 c 131.2 d |
-31.9 a 0.0 b 16.0 c 138.2 d |
0.0 b 14.8 c 124.9 d |
NC |
0.0 b 138.2 d |
||
B1B95 | 0.0 b 21.3 c 9.1 d |
-13.4 a 0.0 b 103.9 d |
-13.4 a 0.0 b 103.7 d |
-18.8 a 0.0 b 37.3 c 119.7 d |
-25.5 a 0.0 b 18.3 c |
6.2 a 0.0 b 50.1 c 113.5 d |
-28.1 a 0.0 b 30.1 c 112.9 d |
-18.0 a 0.0 b 29.1 c 118.3 d |
-29.9 a 0.0 b 30.0 c 119.9 d |
-24.8 a 0.0 b 29.5 c 110.0 d |
NC |
NC |
-30.3 a 0.0 b 28.7 c 113.5 d |
-39.0 a 0.0 b 18.9 c 112.5 d |
-44.1 a 0.0 b 18.3 c 104.7 d |
-38.9 a 0.0 b 19.0 c |
0.0 b 112.5 d |
||
B3LYP | 0.0 b 17.5 c 10.9 d |
-18.9 a 0.0 b 19.6 c 114.5 d |
-18.9 a 0.0 b 19.6 c 114.5 d |
-27.1 a 0.0 b 21.3 c 127.4 d |
-20.8 a 0.0 b 17.6 c 120.8 d |
-31.3 a 0.0 b 18.0 c 122.2 d |
-35.1 a 0.0 b 18.1 c 122.4 d |
-26.1 a 0.0 b 16.9 c 130.0 d |
-37.4 a 0.0 b 17.6 c 131.4 d |
-30.0 a 0.0 b 18.5 c |
0.0 b 18.6 c 126.1 d |
-36.1 a 0.0 b 17.4 c 372.2 d |
-35.9 a 0.0 b 17.6 c 122.4 d |
-35.3 a 0.0 b 17.9 c 127.6 d |
-40.7 a 0.0 b 17.0 c 116.3 d |
-35.5 a 0.0 b 18.0 c |
0.0 b 127.6 d |
||
B3LYPultrafine | NC |
-20.8 a 0.0 b 17.6 c 120.7 d |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
-35.3 a 0.0 b 18.0 c |
NC NC |
-35.6 a 0.0 b 18.1 c |
|||||||
B3PW91 | 0.0 b 17.6 c 10.5 d |
-27.2 a 0.0 b 20.1 c 107.4 d |
-27.2 a 0.0 b 20.1 c 107.4 d |
-33.2 a 0.0 b 22.2 c 121.4 d |
-26.6 a 0.0 b 18.2 c 113.1 d |
-37.3 a 0.0 b 18.7 c 114.6 d |
-40.0 a 0.0 b 18.8 c 113.5 d |
-30.7 a 0.0 b 17.3 c 119.5 d |
-42.5 a 0.0 b 18.2 c 121.1 d |
-35.9 a 0.0 b 19.2 c 112.2 d |
NC |
NC NC |
-40.8 a 0.0 b 18.5 c 114.5 d |
-40.2 a 0.0 b 18.7 c 116.4 d |
0.0 b 18.0 c 107.0 d |
NC |
0.0 b 116.4 d |
||
mPW1PW91 | 0.0 b 18.0 c 2.1 d |
-33.6 a 0.0 b 15.5 c 101.6 d |
-28.6 a 0.0 b 20.5 c 101.7 d |
-34.7 a 0.0 b 22.8 c 116.8 d |
-32.4 a 0.0 b 13.9 c 108.6 d |
-43.3 a 0.0 b 14.3 c 110.2 d |
-45.9 a 0.0 b 14.5 c 109.6 d |
-36.1 a 0.0 b 13.0 c 114.8 d |
-43.4 a 0.0 b 18.6 c 116.6 d |
-37.1 a 0.0 b 19.6 c 108.0 d |
NC |
NC NC |
-46.7 a 0.0 b 14.0 c 110.4 d |
-45.8 a 0.0 b 14.4 c 107.3 d |
-45.5 a 0.0 b 18.3 c 103.0 d |
NC NC |
0.0 b 107.3 d |
||
M06-2X | NC |
NC |
c d |
NC NC |
a c |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
PBEPBE | 0.0 b 30.9 d |
0.0 b 17.4 c 113.1 d |
0.0 b 17.4 c 113.1 d |
-29.8 a 0.0 b 19.3 c 128.1 d |
-24.7 a 0.0 b 16.2 c 117.5 d |
-35.1 a 0.0 b 16.6 c 119.0 d |
-39.2 a 0.0 b 16.9 c 118.5 d |
-29.9 a 0.0 b 15.5 c 124.6 d |
-41.4 a 0.0 b 16.3 c 126.2 d |
-29.3 a 0.0 b 21.9 c 115.1 d |
c d |
NC NC |
-39.3 a 0.0 b 16.4 c 118.1 d |
-39.6 a 0.0 b 16.9 c 120.7 d |
-43.9 a 0.0 b 16.1 c 110.7 d |
NC NC |
0.0 b 120.7 d |
||
PBEPBEultrafine | -24.6 a 0.0 b 16.3 c 355.2 d |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
PBE1PBE | NC |
NC NC |
NC NC |
NC NC |
-28.7 a 0.0 b 18.5 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||
HSEh1PBE | NC |
-28.5 a 0.0 b 20.5 c 102.7 d |
NC NC |
NC NC |
-28.2 a 0.0 b 18.5 c |
NC NC |
0.0 b 19.1 c |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
-41.8 a 0.0 b 18.9 c |
NC NC |
NC NC |
|||
TPSSh | NC |
NC |
NC |
NC |
0.0 b 17.1 c 110.1 d |
NC |
c |
NC |
NC |
-23.4 a 0.0 b 17.9 c |
NC |
NC |
NC |
0.0 b 17.2 c |
NC |
NC |
|||
wB97X-D | NC |
NC |
c |
NC |
c |
NC |
c |
NC |
c |
NC |
NC |
c |
c |
c |
NC |
c |
|||
B97D3 | 0.0 b 17.1 c 598.3 d |
NC |
NC |
c |
NC |
c |
NC |
c |
NC |
c |
c |
NC |
c |
NC |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 7.8 a 0.0 b 17.0 c 41.0 d |
-25.6 a 0.0 b 17.4 c 133.2 d |
-25.6 a 0.0 b 17.4 c 133.2 d |
-37.4 a 0.0 b 19.6 c 146.9 d |
-31.6 a 0.0 b 16.3 c 373.8 d |
-40.5 a 0.0 b 15.9 c 123.3 d |
a c |
-35.5 a 0.0 b 15.6 c 378.0 d |
-50.6 a 0.0 b 14.6 c 126.0 d |
-40.7 a 0.0 b 18.1 c 116.9 d |
NC |
c d |
-48.8 a 0.0 b 15.0 c 129.1 d |
-45.9 a 0.0 b 117.1 d |
-49.3 a 0.0 b 15.4 c 115.3 d |
-45.4 a 0.0 b 16.7 c |
0.0 b 117.1 d |
|
MP2=FULL | NC NC |
-25.6 a 0.0 b 17.4 c 133.1 d |
-25.6 a 0.0 b 17.4 c 133.1 d |
-37.4 a 0.0 b 19.6 c 146.8 d |
-31.4 a 0.0 b 16.6 c 123.5 d |
-40.2 a 0.0 b 16.3 c 123.4 d |
-41.5 a 0.0 b 17.2 c 120.6 d |
-36.1 a 0.0 b 15.8 c 129.6 d |
-51.1 a 0.0 b 14.8 c 125.7 d |
NC NC |
NC |
NC |
-48.6 a 0.0 b 15.2 c 129.3 d |
-46.5 a 0.0 b 16.5 c 116.5 d |
NC NC |
NC NC |
0.0 b 116.5 d |
||
MP3 | -32.9 a 0.0 b 18.1 c 109.1 d |
c |
NC |
NC |
NC |
||||||||||||||
MP3=FULL | NC |
NC |
NC |
0.0 b 18.4 c |
NC |
0.0 b 19.0 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
MP4 | 0.0 b 16.8 c |
-27.1 a 0.0 b 16.5 c |
NC |
NC |
|||||||||||||||
MP4=FULL | NC NC |
NC | |||||||||||||||||
B2PLYP | NC |
NC NC |
NC NC |
NC NC |
-24.2 a 0.0 b 17.0 c 123.4 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
-38.4 a 0.0 b 17.3 c |
NC NC |
NC |
|||
B2PLYP=FULL | 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 |
|||
Configuration interaction | CID | -26.0 a 0.0 b 21.0 c |
-26.0 a 0.0 b 21.0 c |
-37.2 a 0.0 b 23.4 c |
-29.3 a 0.0 b 19.4 c 112.6 d |
-31.9 a 0.0 b 18.8 c |
NC |
NC |
|||||||||||
CISD | -25.1 a 0.0 b 20.7 c |
-25.1 a 0.0 b |
-36.3 a 0.0 b 23.1 c |
-28.6 a 0.0 b 19.3 c 113.9 d |
-31.4 a 0.0 b |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -23.5 a 0.0 b 17.5 c 117.0 d |
-23.5 a 0.0 b 17.5 c 117.0 d |
-34.8 a 0.0 b 19.7 c 132.0 d |
-29.5 a 0.0 b 16.6 c 118.9 d |
-37.3 a 0.0 b 16.2 c 118.0 d |
-38.4 a 0.0 b |
-32.7 a 0.0 b 16.2 c 124.2 d |
-45.6 a 0.0 b |
NC NC |
NC NC |
NC NC NC |
NC | ||||||
QCISD(T) | 0.0 b 16.0 c |
NC |
NC NC |
NC NC |
NC |
||||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
|||||||||||||||
Coupled Cluster | CCD | -25.7 a 0.0 b 18.6 c 108.7 d |
-25.6 a 0.0 b 108.7 d |
-37.3 a 0.0 b 123.0 d |
-31.5 a 0.0 b 17.5 c 112.0 d |
-39.3 a 0.0 b 16.9 c 111.0 d |
-40.2 a 0.0 b |
-34.4 a 0.0 b |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
|||||
CCSD | -30.2 a 0.0 b 16.8 c |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC NC |
NC NC |
||||||||||
CCSD=FULL | NC | NC |
|||||||||||||||||
CCSD(T) | NC | NC |
NC | ||||||||||||||||
CCSD(T)=FULL | 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 | -33.4 a 0.0 b 25.5 c 97.6 d |
-24.3 a 0.0 b 20.7 c 105.1 d |
-35.3 a 0.0 b 24.1 c 97.6 d |
-26.8 a 0.0 b 19.7 c 112.1 d |
-36.5 a 0.0 b 27.8 c 104.4 d |
-36.7 a 0.0 b 27.8 c 104.5 d |
-36.2 a 0.0 b 20.6 c |
||
density functional | BLYP | NC |
||||||||
B1B95 | 0.0 b 98.2 d |
0.0 b 92.4 d |
NC |
|||||||
B3LYP | -27.4 a 0.0 b 21.0 c 103.7 d |
-23.3 a 0.0 b 17.6 c 103.5 d |
-27.5 a 0.0 b 19.1 c 104.7 d |
-24.9 a 0.0 b 16.5 c 110.5 d |
-28.9 a 0.0 b 23.8 c 113.6 d |
-28.7 a 0.0 b 23.6 c 114.4 d |
-36.4 a 0.0 b 17.9 c |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
M06-2X | NC |
|||||||||
PBEPBE | a c |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | -35.6 a 0.0 b 18.3 c 126.0 d |
-32.4 a 0.0 b 16.6 c 110.5 d |
-36.6 a 0.0 b 16.2 c 125.6 d |
-34.0 a 0.0 b 15.0 c 115.0 d |
-37.5 a 0.0 b 19.0 c 134.7 d |
-37.6 a 0.0 b 18.9 c 135.0 d |
-46.2 a 0.0 b 16.5 c |
||
MP2=FULL | NC |
|||||||||
MP3 | NC |
|||||||||
B2PLYP | NC |
|||||||||
B2PLYP=FULL | NC |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b 96.5 d |
0.0 b 140.6 d |
0.0 b 140.6 d |
||
MP2FC// B3LYP/6-31G* | 0.0 b 95.1 d |
|||||
MP2FC// MP2FC/6-31G* | 0.0 b |
NC |
0.0 b |
0.0 b 366.2 d |
0.0 b |
|
MP4// HF/6-31G* | 0.0 b 91.7 d |
|||||
MP4// MP2/6-31G* | 0.0 b |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 89.3 d |
0.0 b |
0.0 b |
||
CCSD(T)// HF/6-31G* | 0.0 b 93.3 d |
0.0 b |
0.0 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
||||
CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
CCSD(T)// MP2FC/6-31G* | 0.0 b |