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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 | C4H6O2 | 96333 | 2-Propenoic acid, methyl ester | ![]() |
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b | C4H6O2 | 96480 | γ–Butyrolactone | ![]() |
|
c | C4H6O2 | 107937 | Crotonic Acid | ![]() |
|
d | C4H6O2 | 431038 | 2,3-Butanedione | ![]() |
composite | G2 | NC NC |
---|---|---|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | NC NC |
|
CBS-Q | 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -187.1 b -13.1 c -42.9 d |
0.0 a -46.0 b -30.7 c -0.9 d |
0.0 a -46.0 b -30.7 c -0.9 d |
0.0 a -30.8 b -51.2 c -19.1 d |
0.0 a -55.7 b -38.5 c -28.9 d |
0.0 a -53.8 b -50.5 c -28.6 d |
0.0 a -49.4 b -51.8 c -25.4 d |
0.0 a -51.0 b -39.4 c -29.4 d |
0.0 a -47.9 b -51.6 c -28.1 d |
0.0 a -55.2 b -48.4 c -28.6 d |
0.0 a -49.3 b |
0.0 a -48.7 b -50.0 c -24.5 d |
0.0 a -48.6 b -52.4 c -31.8 d |
0.0 a -48.3 b -50.2 c -23.0 d |
0.0 a -56.5 b -56.0 c -32.1 d |
0.0 a -49.2 b -23.1 d |
0.0 a -50.7 c -23.2 d |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||
BLYP | 0.0 a -133.1 b 3.4 c -10.7 d |
NC NC NC |
NC NC NC |
0.0 a -30.4 b -38.3 c -23.7 d |
0.0 a -44.7 b -33.2 c -25.3 d |
0.0 a -43.7 b -42.8 c -25.2 d |
0.0 a -39.4 b -50.2 c -25.5 d |
NC NC NC |
0.0 a -35.4 b -48.7 c -26.0 d |
0.0 a -44.1 b -42.4 c -22.4 d |
NC NC |
0.0 a -42.8 b -46.6 c -26.3 d |
0.0 a -34.4 b -49.2 c -20.3 d |
0.0 a -45.5 b |
||||
B1B95 | 0.0 a -160.3 b -3.8 c -19.7 d |
0.0 a -62.2 b -19.0 c -5.7 d |
0.0 a -62.2 b -19.0 c -5.7 d |
0.0 a -40.5 b -32.8 c -13.2 d |
0.0 a -74.3 b -41.2 c -27.9 d |
0.0 a -39.5 b -6.4 c -15.0 d |
0.0 a -56.1 b -42.9 c -13.9 d |
0.0 a -56.2 b -30.2 c -16.5 d |
0.0 a -52.9 b -42.1 c -14.8 d |
0.0 a -63.1 b -39.5 c -13.2 d |
NC NC |
0.0 a -60.0 b -43.5 c -17.3 d |
0.0 a -68.2 b -55.6 c -23.1 d |
NC NC NC |
NC NC |
|||
B3LYP | 0.0 a -152.5 b -2.7 c -20.3 d |
0.0 a -56.7 b -26.6 c -17.7 d |
0.0 a -56.7 b -26.5 c -17.7 d |
0.0 a -40.4 b -44.4 c -26.3 d |
0.0 a -56.9 b -37.0 c -27.0 d |
0.0 a -55.6 b -47.2 c -26.9 d |
0.0 a -51.4 b -53.0 c -26.3 d |
0.0 a -50.6 b -41.1 c -28.3 d |
0.0 a -47.4 b -52.3 c -27.1 d |
0.0 a -55.7 b -46.5 c -24.3 d |
0.0 a -47.8 b |
0.0 a -47.3 b -53.1 c -25.4 d |
0.0 a -54.1 b -50.7 c -28.6 d |
0.0 a -46.8 b -52.3 c -21.4 d |
0.0 a -56.8 b -57.9 c -27.6 d |
0.0 a -47.7 b -53.8 c -21.6 d |
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B3LYPultrafine | 0.0 a -56.7 b -36.9 c -27.1 d |
0.0 a -47.6 b -53.6 c -21.6 d |
||||||||||||||||
B3PW91 | 0.0 a -165.8 b -9.2 c -26.3 d |
0.0 a -76.9 b -35.4 c -23.0 d |
0.0 a -76.9 b -35.4 c -23.0 d |
0.0 a -58.1 b -51.1 c -31.0 d |
0.0 a -75.3 b -43.5 c -30.5 d |
0.0 a -73.8 b -54.1 c -30.5 d |
0.0 a -70.8 b -58.6 c -29.9 d |
0.0 a -70.5 b -46.5 c -31.9 d |
0.0 a -67.0 b -58.3 c -30.8 d |
0.0 a -74.5 b -53.1 c -27.9 d |
NC NC |
0.0 a -72.4 b -56.8 c -32.4 d |
0.0 a -67.6 b -58.1 c -25.3 d |
0.0 a -76.2 b |
||||
mPW1PW91 | 0.0 a -172.4 b -10.7 c -28.3 d |
0.0 a -87.1 b -41.9 c -28.4 d |
0.0 a -81.4 b -36.2 c -22.7 d |
0.0 a -62.4 b -52.2 c -31.6 d |
0.0 a -85.5 b -49.5 c -36.3 d |
0.0 a -83.9 b -60.3 c -36.2 d |
0.0 a -80.7 b -64.6 c -35.5 d |
0.0 a -80.6 b -52.2 c -37.6 d |
0.0 a -71.8 b -58.9 c -31.2 d |
0.0 a -79.2 b -53.8 c -28.4 d |
NC NC |
0.0 a -82.3 b -63.0 c -38.3 d |
0.0 a -72.5 b -58.7 c -25.8 d |
0.0 a -81.0 b -63.3 c |
||||
M06-2X | NC NC |
NC NC |
0.0 a -68.1 b -26.6 c -8.1 d |
NC NC |
0.0 a -67.9 b -36.9 c -22.9 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
PBEPBE | 0.0 a -154.9 b -5.1 c -16.1 d |
0.0 a -76.1 b -30.8 c -23.4 d |
0.0 a -76.1 b -30.8 c -23.4 d |
0.0 a -56.9 b -47.6 c -30.9 d |
0.0 a -72.2 b -41.8 c -30.3 d |
0.0 a -70.8 b -52.0 c -30.2 d |
0.0 a -67.5 b -58.3 c -30.9 d |
0.0 a -67.6 b -45.8 c -32.4 d |
0.0 a -64.1 b -57.1 c -31.3 d |
0.0 a -71.9 b -51.3 c -27.4 d |
NC NC |
0.0 a -69.7 b -55.0 c -31.6 d |
0.0 a -64.4 b -57.6 c -25.4 d |
0.0 a -72.9 b -62.3 c |
||||
PBEPBEultrafine | 0.0 a -72.1 b |
|||||||||||||||||
PBE1PBE | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -83.5 b -45.1 c -31.7 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
HSEh1PBE | NC NC |
0.0 a -81.7 b -36.4 c -23.6 d |
NC NC |
NC NC |
0.0 a -80.3 b -44.7 c -31.4 d |
NC NC |
0.0 a -75.4 b -30.7 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -72.3 b -59.3 c -26.1 d |
NC NC |
||||
TPSSh | 0.0 a -66.8 b -30.8 c -22.4 d |
0.0 a -62.5 b -45.4 c -21.2 d |
0.0 a -66.2 b -39.6 c -19.7 d |
0.0 a -59.7 b -44.7 c -17.1 d |
||||||||||||||
wB97X-D | NC NC |
NC NC |
0.0 a -71.6 b -57.2 c -32.2 d |
0.0 a -67.7 b -56.5 c -33.3 d |
0.0 a -68.9 b -57.3 c -33.3 d |
0.0 a -73.5 b -57.2 c -32.2 d |
NC NC |
0.0 a -68.5 b -57.1 c -28.2 d |
||||||||||
B97D3 | 0.0 a -58.4 b -29.9 c |
0.0 a -56.0 b -39.5 c -30.1 d |
0.0 a -51.3 b -55.0 c -29.5 d |
0.0 a -48.5 b -54.3 c -30.8 d |
0.0 a -49.1 b -54.6 c -26.6 d |
0.0 a -48.3 b -55.5 c -29.1 d |
0.0 a -47.8 b -54.3 c -25.0 d |
0.0 a -48.8 b -56.0 c -25.5 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -139.5 b -7.1 c -68.8 d |
0.0 a -51.8 b -29.0 c -35.5 d |
0.0 a -51.8 b -29.0 c -35.5 d |
0.0 a -37.7 b -49.6 c -48.9 d |
0.0 a -70.0 b -44.2 c -39.4 d |
0.0 a -69.8 b -52.1 c -38.5 d |
NC NC NC |
0.0 a -71.2 b -46.9 c -44.2 d |
0.0 a -70.4 b -61.3 c -42.6 d |
0.0 a -76.2 b -53.1 c -34.2 d |
0.0 a -65.6 b -56.5 c -35.0 d |
0.0 a -69.0 b -59.5 c -43.8 d |
NC NC NC |
NC NC NC |
|||
MP2=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -70.7 b -44.0 c -39.0 d |
NC NC NC |
NC NC NC |
0.0 a -72.3 b -47.5 c -44.4 d |
0.0 a -71.7 b -61.9 c -42.9 d |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
MP3 | 0.0 a -67.6 b -45.5 c -35.2 d |
|||||||||||||||||
MP3=FULL | 0.0 a -68.2 b -45.2 c -34.9 d |
0.0 a -63.0 b -54.3 c -30.6 d |
||||||||||||||||
MP4 | NC NC |
NC NC |
||||||||||||||||
B2PLYP | 0.0 a -60.7 b -31.3 d |
0.0 a -53.6 b -24.5 d |
||||||||||||||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||||||||||
CISD | NC NC NC |
NC NC NC |
NC NC NC |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 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 |
|||||
QCISD(T) | NC NC |
|||||||||||||||||
Coupled Cluster | CCD | 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 |
|||||
CCSD | NC NC |
NC NC |
||||||||||||||||
CCSD(T) | NC NC |
|||||||||||||||||
CCSD(T)=FULL | 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 | 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 -43.0 b -50.2 c -28.1 d |
0.0 a -68.5 b -37.4 c -34.9 d |
0.0 a -41.7 b -52.3 c -24.2 d |
0.0 a -58.8 b -40.8 c -30.3 d |
0.0 a -38.0 b -53.4 c -22.7 d |
0.0 a -38.7 b -53.7 c -22.9 d |
0.0 a -48.9 b -51.3 c -23.4 d |
||
density functional | B3LYP | 0.0 a -50.9 b -44.9 c -31.5 d |
0.0 a -68.2 b -38.7 c -32.5 d |
0.0 a -45.5 b -45.6 c -26.1 d |
0.0 a -57.7 b -40.9 c -27.7 d |
0.0 a -47.4 b -47.3 c -28.1 d |
0.0 a -47.3 b -47.3 c -28.0 d |
0.0 a -48.1 b -54.0 c -22.5 d |
||
PBEPBE | 0.0 a -65.8 b -59.3 c -26.6 d |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -44.9 b -49.1 c -53.0 d |
0.0 a -81.5 b -45.0 c -47.1 d |
0.0 a -39.7 b -49.3 c -45.8 d |
0.0 a -71.5 b -46.8 c -40.1 d |
0.0 a -37.8 b -49.5 c -44.9 d |
0.0 a -38.2 b -49.8 c -45.4 d |
0.0 a -71.0 b -59.6 c -29.8 d |