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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 | C5H4O2 | 930609 | 4-Cyclopentene-1,3-dione | ![]() |
|
b | C5H4O2 | 980101 | furfural | 0.0 | ![]() |
semi-empirical | PM3 | -425.2 a |
---|---|---|
PM6 | -593.0 a | |
composite | G1 | -267.7 a 0.0 b |
G2MP2 | -266.1 a 0.0 b |
|
G2 | -267.4 a 0.0 b |
|
G3 | -267.5 a 0.0 b |
|
G3B3 | -250.8 a 0.0 b |
|
G3MP2 | -266.6 a 0.0 b |
|
G4 | -248.2 a 0.0 b |
|
CBS-Q | -37.8 a 0.0 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 | -245.8 a 0.0 b |
-278.4 a 0.0 b |
-278.4 a 0.0 b |
-288.6 a 0.0 b |
-293.6 a 0.0 b |
-291.8 a 0.0 b |
-291.9 a 0.0 b |
-294.8 a 0.0 b |
-291.7 a 0.0 b |
-292.0 a 0.0 b |
0.0 b |
-291.4 a 0.0 b |
-292.8 a 0.0 b |
-289.3 a 0.0 b |
-290.6 a 0.0 b |
-297.2 a 0.0 b |
-290.1 a 0.0 b |
0.0 b |
0.0 b |
-290.1 a 0.0 b |
density functional | LSDA | -174.8 a 0.0 b |
-230.2 a 0.0 b |
-230.2 a 0.0 b |
-233.4 a 0.0 b |
-215.8 a 0.0 b |
-215.2 a 0.0 b |
-219.2 a 0.0 b |
-221.3 a 0.0 b |
-218.7 a 0.0 b |
-210.6 a 0.0 b |
-214.2 a 0.0 b |
-213.9 a 0.0 b |
-218.1 a 0.0 b |
|||||||
BLYP | -181.2 a 0.0 b |
-233.4 a 0.0 b |
-233.4 a 0.0 b |
-236.0 a 0.0 b |
-228.0 a 0.0 b |
-227.4 a 0.0 b |
-231.3 a 0.0 b |
-231.8 a 0.0 b |
-229.5 a 0.0 b |
-223.5 a 0.0 b |
0.0 b |
0.0 b |
-225.3 a 0.0 b |
-226.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B1B95 | -206.0 a 0.0 b |
-264.9 a 0.0 b |
-264.9 a 0.0 b |
-271.3 a 0.0 b |
-255.2 a 0.0 b |
-270.6 a 0.0 b |
-257.7 a 0.0 b |
-259.7 a 0.0 b |
-257.2 a 0.0 b |
-249.6 a 0.0 b |
0.0 b |
0.0 b |
-253.1 a 0.0 b |
-253.0 a 0.0 b |
-257.9 a 0.0 b |
-254.4 a 0.0 b |
0.0 b |
0.0 b |
|||
B3LYP | -195.0 a 0.0 b |
-245.8 a 0.0 b |
-245.8 a 0.0 b |
-249.3 a 0.0 b |
-241.4 a 0.0 b |
-240.5 a 0.0 b |
-243.4 a 0.0 b |
-244.5 a 0.0 b |
-242.0 a 0.0 b |
-236.9 a 0.0 b |
0.0 b |
-244.0 a 0.0 b |
-239.1 a 0.0 b |
-238.8 a 0.0 b |
-240.6 a 0.0 b |
-243.4 a 0.0 b |
-240.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
B3LYPultrafine | 0.0 b |
-241.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-240.2 a 0.0 b |
0.0 b |
0.0 b |
|||||||
B3PW91 | -200.8 a 0.0 b |
-251.3 a 0.0 b |
-251.3 a 0.0 b |
-253.3 a 0.0 b |
-243.2 a 0.0 b |
-242.2 a 0.0 b |
-244.7 a 0.0 b |
-246.0 a 0.0 b |
-243.5 a 0.0 b |
-238.5 a 0.0 b |
0.0 b |
0.0 b |
-241.5 a 0.0 b |
-239.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
mPW1PW91 | -204.2 a 0.0 b |
-253.7 a 0.0 b |
-253.7 a 0.0 b |
-256.4 a 0.0 b |
-246.3 a 0.0 b |
-245.2 a 0.0 b |
-247.8 a 0.0 b |
-248.9 a 0.0 b |
-246.4 a 0.0 b |
-241.6 a 0.0 b |
0.0 b |
0.0 b |
-244.5 a 0.0 b |
-242.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
M06-2X | 0.0 b |
0.0 b |
-246.2 a 0.0 b |
0.0 b |
-238.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
PBEPBE | -186.8 a 0.0 b |
-238.7 a 0.0 b |
-238.7 a 0.0 b |
-241.2 a 0.0 b |
-229.7 a 0.0 b |
-228.9 a 0.0 b |
-232.7 a 0.0 b |
-233.1 a 0.0 b |
-230.7 a 0.0 b |
-224.5 a 0.0 b |
0.0 b |
0.0 b |
-227.4 a 0.0 b |
-226.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-245.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-233.1 a 0.0 b |
0.0 b |
-234.7 a 0.0 b |
0.0 b |
0.0 b |
-228.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-229.5 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
wB97X-D | 0.0 b |
0.0 b |
-259.8 a 0.0 b |
0.0 b |
-250.5 a 0.0 b |
0.0 b |
-252.0 a 0.0 b |
0.0 b |
-250.7 a 0.0 b |
0.0 b |
0.0 b |
-253.0 a 0.0 b |
-232.5 a 0.0 b |
-247.6 a 0.0 b |
0.0 b |
0.0 b |
-249.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
B97D3 | 0.0 b |
-244.1 a 0.0 b |
0.0 b |
0.0 b |
-237.0 a 0.0 b |
0.0 b |
-239.4 a 0.0 b |
0.0 b |
-238.1 a 0.0 b |
0.0 b |
-237.4 a 0.0 b |
-240.0 a 0.0 b |
0.0 b |
-234.3 a 0.0 b |
0.0 b |
0.0 b |
-235.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 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 | ||
Moller Plesset perturbation | MP2 | -229.7 a 0.0 b |
-251.6 a 0.0 b |
-251.6 a 0.0 b |
-256.3 a 0.0 b |
-240.4 a 0.0 b |
-240.1 a 0.0 b |
-240.6 a 0.0 b |
-244.5 a 0.0 b |
-241.8 a 0.0 b |
-236.9 a 0.0 b |
0.0 b |
a | -242.1 a 0.0 b |
-233.9 a 0.0 b |
-242.0 a 0.0 b |
0.0 b |
0.0 b |
|||
MP2=FULL | -229.7 a 0.0 b |
-251.5 a 0.0 b |
-251.5 a 0.0 b |
-256.2 a 0.0 b |
-240.7 a 0.0 b |
-240.5 a 0.0 b |
-240.7 a 0.0 b |
-244.8 a 0.0 b |
-242.1 a 0.0 b |
-243.8 a 0.0 b |
0.0 b |
-242.1 a 0.0 b |
-234.2 a 0.0 b |
0.0 b |
-242.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
MP3 | -254.8 a 0.0 b |
||||||||||||||||||||
MP3=FULL | -255.2 a 0.0 b |
-254.9 a 0.0 b |
|||||||||||||||||||
MP4 | 0.0 b |
0.0 b |
|||||||||||||||||||
B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-244.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-240.5 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
Configuration interaction | CID | -265.7 a 0.0 b |
-265.7 a 0.0 b |
-271.6 a 0.0 b |
-270.7 a 0.0 b |
-274.8 a 0.0 b |
|||||||||||||||
CISD | -265.5 a 0.0 b |
-265.5 a 0.0 b |
-271.8 a 0.0 b |
-271.1 a 0.0 b |
-275.3 a 0.0 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 | ||
Quadratic configuration interaction | QCISD | -257.2 a 0.0 b |
-257.2 a 0.0 b |
-261.1 a 0.0 b |
-258.6 a 0.0 b |
-258.2 a 0.0 b |
-258.8 a 0.0 b |
-263.8 a 0.0 b |
-261.0 a 0.0 b |
||||||||||||
Coupled Cluster | CCD | -258.0 a 0.0 b |
-258.0 a 0.0 b |
-260.7 a 0.0 b |
-257.2 a 0.0 b |
a | -257.3 a 0.0 b |
-261.4 a 0.0 b |
a | ||||||||||||
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 | -289.8 a 0.0 b |
-300.4 a 0.0 b |
-284.3 a 0.0 b |
-295.4 a 0.0 b |
-287.7 a 0.0 b |
-288.1 a 0.0 b |
-290.4 a 0.0 b |
||
density functional | BLYP | 0.0 b |
||||||||
B1B95 | 0.0 b |
|||||||||
B3LYP | -250.3 a 0.0 b |
-249.5 a 0.0 b |
-243.7 a 0.0 b |
-244.8 a 0.0 b |
-247.5 a 0.0 b |
-247.7 a 0.0 b |
-240.4 a 0.0 b |
|||
B3LYPultrafine | 0.0 b |
|||||||||
B3PW91 | 0.0 b |
|||||||||
mPW1PW91 | 0.0 b |
|||||||||
M06-2X | 0.0 b |
|||||||||
PBEPBE | -228.3 a 0.0 b |
|||||||||
PBEPBEultrafine | 0.0 b |
|||||||||
PBE1PBE | 0.0 b |
|||||||||
HSEh1PBE | 0.0 b |
|||||||||
TPSSh | 0.0 b |
|||||||||
wB97X-D | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
B97D3 | 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | -256.8 a 0.0 b |
-251.9 a 0.0 b |
a | -239.6 a 0.0 b |
-252.5 a 0.0 b |
-253.0 a 0.0 b |
-235.1 a 0.0 b |
||
MP2=FULL | 0.0 b |
|||||||||
B2PLYP=FULL | 0.0 b |