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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 | C5H8O | 110872 | 2H-Pyran, 3,4-dihydro- | ![]() |
|
b | C5H8O | 120923 | Cyclopentanone | 0.0 | ![]() |
c | C5H8O | 765435 | Methyl cyclopropyl ketone | ![]() |
|
d | C5H8O | 1487156 | Furan, 2,3-dihydro-5-methyl- | ![]() |
composite | G1 | NC NC NC |
---|---|---|
G2MP2 | NC NC NC |
|
G2 | 0.0 b 66.6 c |
|
G3 | 0.0 b 68.0 c |
|
G3B3 | NC NC NC |
|
G4 | 0.0 b 64.9 c |
|
CBS-Q | 0.0 b 66.1 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 68.0 a 0.0 b 164.2 c 51.2 d |
67.2 a 0.0 b 104.5 c 66.8 d |
67.2 a 0.0 b 104.5 c 66.8 d |
81.4 a 0.0 b 84.9 c 72.2 d |
92.2 a 0.0 b 76.8 c 82.8 d |
91.6 a 0.0 b 74.6 c 81.7 d |
89.8 a 0.0 b 74.1 c 80.3 d |
91.6 a 0.0 b 77.8 c 82.9 d |
89.7 a 0.0 b 73.6 c 80.4 d |
89.8 a 0.0 b 74.2 c 78.4 d |
NC NC |
88.6 a 0.0 b 77.2 c 79.8 d |
90.0 a 0.0 b 73.7 c 80.9 d |
0.0 b 72.1 c 73.9 d |
90.7 a 0.0 b 79.0 c 81.6 d |
84.1 a 0.0 b 73.4 d |
84.1 a 0.0 b 72.7 c 73.5 d |
|
density functional | LSDA | NC NC |
0.0 b 110.3 c 73.6 d |
NC NC |
NC NC |
0.0 b 78.3 c 62.7 d |
0.0 b 77.5 c 62.9 d |
0.0 b 76.8 c 64.6 d |
0.0 b 80.3 c 69.6 d |
0.0 b 75.6 c 67.2 d |
0.0 b 77.4 c 59.0 d |
0.0 b 78.1 c |
0.0 b 79.4 c 64.0 d |
0.0 b 73.8 c 60.1 d |
0.0 b 79.7 c 64.4 d |
||||
BLYP | 50.4 a 0.0 b 138.0 c 37.1 d |
68.7 a 0.0 b 94.2 c 65.6 d |
0.0 b 94.2 c |
74.1 a 0.0 b 71.8 c 62.7 d |
74.7 a 0.0 b 63.9 c 63.2 d |
74.9 a 0.0 b 63.3 c 63.6 d |
78.0 a 0.0 b 61.7 c 65.3 d |
0.0 b 64.1 c |
77.2 a 0.0 b 60.5 c 66.3 d |
72.1 a 0.0 b 62.6 c 60.3 d |
0.0 b 62.3 c |
73.5 a 0.0 b 64.8 c 64.8 d |
73.4 a 0.0 b 58.1 c 60.5 d |
NC NC |
NC NC |
||||
B1B95 | 64.7 a 0.0 b 143.0 c 49.0 d |
67.4 a 0.0 b 100.0 c 67.6 d |
67.4 a 0.0 b 100.0 c 67.6 d |
73.0 a 0.0 b 77.3 c 62.2 d |
82.8 a 0.0 b 67.0 c 71.4 d |
47.8 a 0.0 b 67.0 c 35.8 d |
77.2 a 0.0 b 64.8 c 64.4 d |
77.3 a 0.0 b 67.9 c 66.8 d |
76.0 a 0.0 b 63.6 c 64.5 d |
74.1 a 0.0 b 64.8 c 60.3 d |
0.0 b 66.9 c |
76.0 a 0.0 b 66.1 c 64.7 d |
79.2 a 0.0 b 62.8 c 65.9 d |
84.0 a 0.0 b 68.0 c 71.6 d |
NC NC |
||||
B3LYP | 55.3 a 0.0 b 146.7 c 42.4 d |
70.2 a 0.0 b 100.0 c 69.1 d |
70.2 a 0.0 b 100.0 c 69.1 d |
77.2 a 0.0 b 78.3 c 67.2 d |
78.2 a 0.0 b 69.7 c 68.0 d |
78.2 a 0.0 b 68.8 c 68.0 d |
80.1 a 0.0 b 67.5 c 69.2 d |
80.7 a 0.0 b 70.1 c 71.8 d |
79.4 a 0.0 b 66.1 c 69.9 d |
75.3 a 0.0 b 67.9 c 64.4 d |
80.0 a 0.0 b 68.3 c 70.3 d |
76.9 a 0.0 b 70.0 c 68.8 d |
75.1 a 0.0 b 64.0 c 63.8 d |
79.6 a 0.0 b 70.9 c 69.9 d |
75.3 a 0.0 b 63.7 d |
NC NC |
|||
B3LYPultrafine | 0.0 b 100.0 c |
78.3 a 0.0 b 69.7 c 68.1 d |
0.0 b 68.8 c |
0.0 b 67.5 c |
0.0 b 70.1 c |
0.0 b 68.4 c |
0.0 b 70.0 c |
0.0 b 64.0 c |
0.0 b 71.0 c |
75.4 a 0.0 b 63.8 d |
|||||||||
B3PW91 | 64.1 a 0.0 b 148.3 c 49.5 d |
77.9 a 0.0 b 105.4 c 77.6 d |
77.9 a 0.0 b 105.4 c 77.6 d |
84.2 a 0.0 b 81.8 c 73.8 d |
84.0 a 0.0 b 72.5 c 73.3 d |
84.0 a 0.0 b 71.3 c 73.1 d |
85.3 a 0.0 b 70.6 c 73.8 d |
85.8 a 0.0 b 73.5 c 76.6 d |
84.5 a 0.0 b 69.3 c 74.4 d |
81.2 a 0.0 b 70.7 c 68.9 d |
0.0 b 72.1 c |
82.9 a 0.0 b 72.4 c 73.2 d |
80.1 a 0.0 b 67.8 c 67.9 d |
NC NC |
NC NC |
||||
mPW1PW91 | 64.8 a 0.0 b 151.6 c 51.0 d |
82.8 a 0.0 b 107.7 c 84.0 d |
77.5 a 0.0 b 107.7 c 78.6 d |
84.5 a 0.0 b 84.3 c 75.2 d |
89.7 a 0.0 b 74.7 c 80.2 d |
89.7 a 0.0 b 73.3 c 79.8 d |
90.8 a 0.0 b 72.8 c 80.4 d |
91.3 a 0.0 b 75.7 c 83.1 d |
84.9 a 0.0 b 71.4 c 75.6 d |
81.7 a 0.0 b 72.8 c 70.3 d |
0.0 b 74.4 c |
88.6 a 0.0 b 74.2 c 79.9 d |
80.5 a 0.0 b 70.0 c 69.1 d |
85.2 a 0.0 b 76.3 c 75.0 d |
NC NC |
||||
M06-2X | 0.0 b 147.6 c |
0.0 b 101.1 c |
62.9 a 0.0 b 101.1 c 68.8 d |
0.0 b 77.2 c |
73.2 a 0.0 b 63.2 c 68.3 d |
0.0 b 61.7 c |
0.0 b 60.6 c |
0.0 b 62.7 c |
0.0 b 58.5 c |
0.0 b 60.1 c |
0.0 b 61.6 c |
0.0 b 61.3 c |
0.0 b 56.0 c |
0.0 b 62.4 c |
|||||
PBEPBE | 58.0 a 0.0 b 142.3 c 45.3 d |
76.1 a 0.0 b 102.2 c 76.1 d |
76.1 a 0.0 b 102.2 c 76.4 d |
82.1 a 0.0 b 77.9 c 72.5 d |
80.8 a 0.0 b 68.5 c 70.7 d |
80.9 a 0.0 b 67.6 c 70.7 d |
83.8 a 0.0 b 66.6 c 72.4 d |
83.8 a 0.0 b 69.4 c 74.9 d |
82.5 a 0.0 b 65.3 c 72.8 d |
78.1 a 0.0 b 67.1 c 66.6 d |
0.0 b 68.1 c |
79.8 a 0.0 b 68.6 c 71.1 d |
78.5 a 0.0 b 63.9 c 66.5 d |
82.8 a 0.0 b 69.7 c 71.9 d |
NC NC |
||||
PBEPBEultrafine | 0.0 b 102.1 c |
80.9 a 0.0 b 68.5 c 70.8 d |
0.0 b 67.5 c |
0.0 b 66.6 c |
0.0 b 69.4 c |
0.0 b 68.1 c |
0.0 b 68.6 c |
0.0 b 63.9 c |
0.0 b 69.7 c |
||||||||||
PBE1PBE | 0.0 b 152.2 c |
0.0 b 108.5 c |
0.0 b 108.5 c |
0.0 b 85.1 c |
85.0 a 0.0 b 75.0 c 75.9 d |
0.0 b 75.0 c |
0.0 b 72.9 c |
0.0 b 76.0 c |
0.0 b 71.6 c |
0.0 b 73.0 c |
0.0 b 74.8 c |
0.0 b 74.2 c |
0.0 b 70.4 c |
0.0 b 76.3 c |
|||||
HSEh1PBE | 0.0 b 151.4 c |
76.8 a 0.0 b 106.7 c 78.9 d |
0.0 b 106.7 c |
0.0 b 83.5 c |
83.9 a 0.0 b 73.4 c 75.3 d |
0.0 b 72.0 c |
85.1 a 0.0 b 71.2 c 75.6 d |
0.0 b 74.2 c |
0.0 b 69.9 c |
0.0 b 71.3 c |
0.0 b 72.9 c |
0.0 b 72.7 c |
79.9 a 0.0 b 68.4 c 69.6 d |
0.0 b 74.6 c |
|||||
TPSSh | 0.0 b 98.5 c |
0.0 b 98.5 c |
0.0 b 74.2 c |
77.0 a 0.0 b 64.8 c 65.6 d |
0.0 b 63.8 c |
78.1 a 0.0 b 63.1 c 66.0 d |
0.0 b 65.4 c |
NC NC |
0.0 b 64.8 c |
0.0 b 64.3 c |
73.1 a 0.0 b 60.7 c 60.0 d |
0.0 b 66.2 c |
|||||||
wB97X-D | 83.2 a 0.0 b 108.2 c 85.9 d |
87.3 a 0.0 b 76.7 c 80.4 d |
88.2 a 0.0 b 74.2 c 80.7 d |
87.7 a 0.0 b 73.3 c 81.4 d |
89.1 a 0.0 b 75.5 c 82.5 d |
88.2 a 0.0 b 74.2 c 80.7 d |
83.7 a 0.0 b 75.0 d |
84.1 a 0.0 b 71.5 c 75.2 d |
|||||||||||
B97D3 | 74.5 a 0.0 b 101.2 c 76.9 d |
79.6 a 0.0 b 66.8 c 72.9 d |
81.5 a 0.0 b 65.0 c 74.0 d |
81.0 a 0.0 b 63.9 c 74.8 d |
78.3 a 0.0 b 62.2 c 70.2 d |
81.7 a 0.0 b 66.7 c 75.1 d |
76.8 a 0.0 b 61.6 c 68.5 d |
77.3 a 0.0 b 62.4 c 68.7 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 | ||
Moller Plesset perturbation | MP2 | 97.8 a 0.0 b 153.8 c 79.3 d |
87.9 a 0.0 b 103.7 c 84.3 d |
87.9 a 0.0 b 103.7 c 84.3 d |
97.8 a 0.0 b 82.2 c 84.2 d |
92.4 a 0.0 b 71.1 c 82.6 d |
91.5 a 0.0 b 71.2 c 82.4 d |
0.0 b 67.7 c |
97.4 a 0.0 b 73.4 c 88.7 d |
94.7 a 0.0 b 71.9 c 86.7 d |
88.2 a 0.0 b 72.8 c 79.1 d |
88.3 a 0.0 b 70.3 c 80.3 d |
94.2 a 0.0 b 74.4 c 87.6 d |
83.0 a 0.0 b 69.9 c 73.9 d |
0.0 b 75.3 c |
||||
MP2=FULL | 0.0 b 153.8 c |
0.0 b 103.6 c |
0.0 b 103.6 c |
0.0 b 82.1 c |
92.2 a 0.0 b 71.1 c 82.6 d |
0.0 b 71.1 c |
0.0 b 67.6 c |
97.5 a 0.0 b 73.3 c 88.9 d |
94.9 a 0.0 b 71.7 c 87.0 d |
0.0 b 78.2 c |
0.0 b 70.3 c |
0.0 b 74.0 c |
0.0 b 68.7 c |
0.0 b 75.1 c |
|||||
MP3 | 83.2 a 0.0 b 74.9 c 75.2 d |
0.0 b 71.9 c |
0.0 b 74.5 c |
0.0 b 77.4 c |
0.0 b 74.2 c |
||||||||||||||
MP3=FULL | 83.0 a 0.0 b 74.9 c 75.1 d |
79.5 a 0.0 b 71.8 c 71.8 d |
0.0 b 74.5 c |
0.0 b 77.0 c |
0.0 b 72.8 c |
||||||||||||||
MP4 | 0.0 b 105.8 c |
0.0 b 74.2 c |
0.0 b 75.4 c |
0.0 b 73.4 c |
0.0 b 77.5 c |
0.0 b 78.4 c |
|||||||||||||
MP4=FULL | 0.0 b 105.8 c |
0.0 b 74.4 c |
|||||||||||||||||
B2PLYP | 0.0 b 151.9 c |
0.0 b 102.2 c |
0.0 b 102.2 c |
0.0 b 80.9 c |
84.1 a 0.0 b 71.8 c 74.7 d |
0.0 b 70.9 c |
0.0 b 69.0 c |
0.0 b 72.8 c |
0.0 b 69.4 c |
0.0 b 70.8 c |
0.0 b 70.4 c |
0.0 b 72.6 c |
78.4 a 0.0 b 67.3 c 68.4 d |
0.0 b 73.6 c |
|||||
B2PLYP=FULL | 0.0 b 151.9 c |
0.0 b 102.2 c |
0.0 b 102.2 c |
0.0 b 80.9 c |
0.0 b 71.8 c |
0.0 b 70.9 c |
0.0 b 68.9 c |
0.0 b 72.8 c |
0.0 b 69.4 c |
0.0 b 72.2 c |
0.0 b 70.4 c |
0.0 b 72.5 c |
0.0 b 66.9 c |
0.0 b 73.6 c |
|||||
B2PLYP=FULLultrafine | NC NC |
||||||||||||||||||
Configuration interaction | CID | 0.0 b 106.3 c |
0.0 b 106.3 c |
0.0 b 85.6 c |
0.0 b 76.4 c |
0.0 b 78.9 c |
|||||||||||||
CISD | 0.0 b 106.1 c |
0.0 b 106.1 c |
0.0 b 85.4 c |
0.0 b 76.4 c |
0.0 b 79.0 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 | ||
Quadratic configuration interaction | QCISD | 75.4 a 0.0 b 106.2 c |
0.0 b 106.2 c |
0.0 b 84.9 c |
0.0 b 75.7 c |
0.0 b 75.2 c |
0.0 b 72.6 c |
0.0 b 78.7 c |
0.0 b 76.7 c |
0.0 b 77.5 c |
0.0 b 75.8 c |
0.0 b 78.1 c |
0.0 b 80.4 c |
||||||
QCISD(T) | 0.0 b 74.8 c |
0.0 b 74.3 c |
0.0 b 77.8 c |
||||||||||||||||
QCISD(T)=FULL | 0.0 b 71.1 c |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 b 107.4 c |
0.0 b 107.4 c |
0.0 b 85.9 c |
0.0 b 75.8 c |
0.0 b 75.7 c |
0.0 b 72.9 c |
0.0 b 78.4 c |
0.0 b 76.6 c |
0.0 b 77.5 c |
0.0 b 75.7 c |
0.0 b 78.2 c |
0.0 b 80.2 c |
||||||
CCSD | 0.0 b 75.8 c |
0.0 b 75.9 c |
0.0 b 78.2 c |
0.0 b 80.5 c |
|||||||||||||||
CCSD=FULL | 0.0 b 75.8 c |
0.0 b 75.9 c |
0.0 b 77.8 c |
0.0 b 80.3 c |
|||||||||||||||
CCSD(T) | 0.0 b 74.7 c |
0.0 b 74.3 c |
0.0 b 77.8 c |
||||||||||||||||
CCSD(T)=FULL | 0.0 b 74.7 c |
0.0 b 77.2 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 87.1 a 0.0 b 89.5 c 76.1 d |
99.9 a 0.0 b 84.8 c 90.6 d |
81.9 a 0.0 b 90.0 c 69.9 d |
93.1 a 0.0 b 83.2 c 82.7 d |
80.9 a 0.0 b 90.8 c 69.8 d |
81.4 a 0.0 b 91.3 c 70.3 d |
85.0 a 0.0 b 72.5 c 74.5 d |
||
density functional | B1B95 | NC NC |
NC NC |
|||||||
B3LYP | 82.0 a 0.0 b 81.9 c 69.8 d |
87.0 a 0.0 b 76.7 c 76.1 d |
75.1 a 0.0 b 81.9 c 62.5 d |
80.4 a 0.0 b 75.4 c 69.1 d |
77.0 a 0.0 b 82.6 c 64.1 d |
77.3 a 0.0 b 82.5 c 64.3 d |
76.2 a 0.0 b 64.8 c 65.0 d |
|||
PBEPBE | 79.6 a 0.0 b 64.5 c 67.6 d |
|||||||||
Moller Plesset perturbation | MP2 | 100.6 a 0.0 b 80.6 c 85.2 d |
103.1 a 0.0 b 76.3 c 90.9 d |
91.6 a 0.0 b 76.6 c 77.5 d |
93.4 a 0.0 b 72.5 c 82.0 d |
93.9 a 0.0 b 81.4 c 80.4 d |
94.4 a 0.0 b 81.7 c 80.8 d |
83.6 a 0.0 b 70.4 c 74.3 d |
cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC |
NC NC |
NC NC |
MP2FC// B3LYP/6-31G* | NC NC |