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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 | C4H8O2 | 107926 | Butanoic acid | 0.0 | ![]() |
b | C4H8O2 | 141786 | Ethyl acetate | 30.5 | ![]() |
c | C4H8O2 | 497267 | 1,3-Dioxolane, 2-methyl- | 125.7 | ![]() |
d | C4H8O2 | 505226 | 1,3-Dioxane | 137.5 | ![]() |
e | C4H8O2 | 123911 | 1,4-Dioxane | 160.6 | ![]() |
f | C4H8O2 | 922690 | Ethene, 1,1-dimethoxy- | 195.2 | ![]() |
semi-empirical | AM1 | -431.2 b -724.7 c -712.1 e -594.9 f |
---|---|---|
PM3 | -418.5 b -683.1 c -676.0 d -656.6 e -593.6 f |
|
PM6 | -439.4 b |
|
MNDOd | -407.3 c -373.7 e -278.4 f |
|
composite | G1 | 0.0 a 17.3 b 124.4 c 138.9 d 161.4 e 188.2 f |
G2MP2 | 0.0 a 19.9 b 124.6 c 138.8 d 160.5 e 189.5 f |
|
G2 | 0.0 a 20.1 b 125.9 c 140.4 d 162.4 e 190.2 f |
|
G3 | 0.0 a 20.7 b 126.6 c 141.0 d 163.8 e 189.7 f |
|
G3B3 | 0.0 a 21.0 b 123.7 c 90.1 d 159.5 e 188.6 f |
|
G3MP2 | NC NC NC NC |
|
G4 | 0.0 a 21.2 b 123.1 c 137.4 d 158.8 e 189.1 f |
|
CBS-Q | 0.0 a 21.0 b 93.3 d |
|
molecular mechanics | MM3 | -353.7 c -320.0 e -241.6 f |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -75.4 c -57.3 d -40.5 e 121.5 f |
0.0 a 88.2 c 95.7 d 122.7 e 156.4 f |
0.0 a 88.2 c 95.7 d 122.7 e 156.4 f |
0.0 a 117.8 c 130.4 d 147.9 e 191.7 f |
0.0 a 113.8 c 126.2 d 149.6 e 195.7 f |
0.0 a 126.1 c 139.5 d 162.5 e 206.1 f |
0.0 a 126.6 c 139.8 d 161.2 e 202.9 f |
0.0 a 119.7 c 132.0 d 155.9 e 195.0 f |
0.0 a 131.3 c 144.9 d 168.2 e 203.8 f |
0.0 a 125.1 c 139.0 d 162.7 e 197.5 f |
NC NC NC |
0.0 a 127.3 c 139.8 d 162.1 e 198.5 f |
0.0 a 132.4 c 145.9 d 169.7 e 205.6 f |
0.0 a 127.0 c 141.0 d 163.9 e 193.1 f |
NC |
0.0 a 127.4 c 140.9 d 161.5 e 205.2 f |
0.0 a 125.9 c 139.8 d 161.7 e 191.7 f |
NC NC NC |
0.0 a 126.1 c 140.0 d 161.9 e 191.7 f |
density functional | LSDA | 0.0 a -25.8 c -27.1 d 113.5 f |
0.0 a 83.7 c 77.0 d 162.1 f |
0.0 a 83.7 c 77.0 d 162.1 f |
0.0 a 101.3 c 99.8 d 183.1 f |
0.0 a 80.5 c 79.7 d 166.4 f |
0.0 a 92.0 c 91.9 d 176.0 f |
c d f |
0.0 a 96.6 c 94.5 d 178.3 f |
0.0 a 109.0 c 108.6 d 186.4 f |
0.0 a 87.7 c 87.2 d 166.0 f |
0.0 a | 0.0 a 97.1 c 96.0 d 177.4 f |
0.0 a 101.9 c 102.6 d 175.0 f |
0.0 a 96.5 c 96.7 d 181.4 f |
0.0 a | NC NC |
|||
BLYP | 0.0 a -3.2 c 4.7 d 28.9 e 110.6 f |
0.0 a 102.1 c 107.3 d 128.4 e 153.6 f |
0.0 a 107.3 d |
0.0 a 122.0 c 131.7 d 147.2 e 174.8 f |
0.0 a 113.5 c 122.7 d 141.7 e 168.7 f |
0.0 a 124.1 c 134.0 d 152.9 e 177.9 f |
0.0 a 131.8 c 142.9 d 161.3 e 184.8 f |
0.0 a 139.1 d |
0.0 a 140.8 c 151.4 d 172.1 e 186.8 f |
0.0 a 122.6 c 132.1 d 152.0 e 169.7 f |
0.0 a | 0.0 a 129.0 c 137.5 d 157.7 e 178.7 f |
0.0 a 137.2 c 148.6 d 168.6 e 178.7 f |
0.0 a 132.8 c 161.3 e 187.4 f |
0.0 a | NC NC NC |
||||
B1B95 | 0.0 a -21.5 c -11.8 d 12.7 e 121.3 f |
0.0 a 79.7 c 93.2 d 108.5 e 152.4 f |
0.0 a 79.7 c 93.2 d 108.5 e 152.4 f |
0.0 a 100.1 c 122.5 d 127.1 e 174.3 f |
0.0 a 102.0 c 111.0 d 134.2 e 180.6 f |
0.0 a 65.9 c 84.7 d 98.7 e 141.1 f |
0.0 a 107.5 c 127.9 d 139.9 e 182.1 f |
0.0 a 101.9 c 120.6 d 134.8 e 174.0 f |
0.0 a 114.2 c 134.4 d 148.3 e 183.0 f |
0.0 a 101.7 c 120.8 d 136.1 e 171.3 f |
0.0 a | 0.0 a 109.6 c 128.0 d 143.6 e 182.8 f |
0.0 a 117.5 c 128.8 d 152.2 e 183.2 f |
0.0 a 116.8 c 127.1 d 148.9 e 194.4 f |
0.0 a 127.6 d |
NC NC NC |
||||
B3LYP | 0.0 a -23.8 c -14.4 d 7.3 e 112.9 f |
0.0 a 95.5 c 100.4 d 122.7 e 157.3 f |
0.0 a 100.4 d 122.7 e 157.3 f |
0.0 a 116.9 c 126.6 d 142.5 e 181.1 f |
0.0 a 107.4 c 116.5 d 136.8 e 174.8 f |
0.0 a 118.5 c 128.4 d 148.6 e 184.4 f |
0.0 a 124.3 c 134.9 d 154.3 e 188.8 f |
0.0 a 121.7 c 130.4 d 152.7 e 182.8 f |
0.0 a 133.2 c 143.3 d 165.1 e 191.0 f |
0.0 a 117.3 c 127.0 d 148.1 e 175.8 f |
NC NC NC |
0.0 a 132.5 c 141.8 d 162.5 e 189.7 f |
0.0 a 123.6 c 132.6 d 154.0 e |
0.0 a 129.1 c 139.9 d 161.0 e 182.0 f |
NC |
0.0 a 125.6 c 135.3 d 154.7 e |
0.0 a 128.1 c 139.0 d 158.9 e 181.8 f |
NC NC NC |
||
B3LYPultrafine | 0.0 a | 0.0 a 107.4 c 116.6 d 137.0 e 174.8 f |
0.0 a | 0.0 a 154.5 e |
0.0 a | 0.0 a | 0.0 a | 0.0 a 161.2 e |
0.0 a | 0.0 a 128.1 c 139.1 d 159.0 e 181.6 f |
||||||||||
B3PW91 | 0.0 a -18.3 c -7.6 d 15.2 e 128.4 f |
0.0 a 97.1 c 100.5 d 125.2 e 171.8 f |
0.0 a 97.1 c 100.5 d 125.2 e 171.8 f |
0.0 a 117.1 c 126.0 d 143.8 e 193.4 f |
0.0 a 105.8 c 114.6 d 137.0 e 185.2 f |
0.0 a 117.2 c 126.9 d 149.1 e 194.8 f |
0.0 a 120.5 c 130.7 d 151.9 e 197.5 f |
0.0 a 116.6 c 124.6 d 148.6 e 191.4 f |
0.0 a 128.6 c 138.3 d 161.8 e 199.9 f |
0.0 a 115.0 c 125.0 d 148.0 e 186.3 f |
0.0 a | 0.0 a 121.1 c 130.5 d 153.8 e 195.5 f |
0.0 a 123.2 c 134.1 d 156.7 e 190.2 f |
0.0 a 120.3 c 151.0 e 198.5 f |
0.0 a | NC NC NC |
||||
mPW1PW91 | 0.0 a -25.4 c -15.2 d 7.2 e 128.9 f |
0.0 a 98.2 c 95.2 d 125.8 e 178.1 f |
0.0 a 92.6 c 95.2 d 120.2 e 172.3 f |
0.0 a 113.6 c 121.9 d 139.8 e 194.9 f |
0.0 a 107.7 c 110.5 d 138.6 e 192.1 f |
0.0 a 119.4 c 123.1 d 150.9 e 201.9 f |
0.0 a 122.5 c 126.8 d 153.5 e 204.1 f |
0.0 a 117.7 c 119.8 d 149.4 e 197.5 f |
0.0 a 124.7 c 133.8 d 157.6 e 200.8 f |
0.0 a 111.6 c 121.1 d 144.4 e 187.7 f |
0.0 a | 0.0 a 126.7 d 155.7 e 202.5 f |
0.0 a 119.4 c 129.8 d 152.7 e 191.1 f |
0.0 a 116.8 c 147.3 e 199.6 f |
0.0 a | NC NC NC |
||||
M06-2X | 0.0 a | 0.0 a | 0.0 a 74.8 c 73.9 d 97.7 e 149.1 f |
0.0 a | 0.0 a 95.1 c 99.4 d 122.3 e 169.3 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
PBEPBE | 0.0 a -1.0 c 5.5 d 31.9 e 127.1 f |
0.0 a 98.5 c 99.8 d 124.1 e 169.0 f |
0.0 a 98.5 c 99.8 d 124.1 e 169.1 f |
0.0 a 120.1 c 126.9 d 145.0 e 190.4 f |
0.0 a 107.9 c 114.8 d 136.5 e 180.7 f |
0.0 a 119.2 c 126.9 d 148.5 e 190.2 f |
0.0 a 124.5 c 133.5 d 154.2 e 195.5 f |
0.0 a 120.1 c 126.7 d 150.2 e 189.0 f |
0.0 a 132.0 c 140.2 d 163.3 e 197.1 f |
0.0 a 116.0 c 124.0 d 146.4 e 181.6 f |
0.0 a | 0.0 a 123.0 c 130.3 d 153.0 e |
0.0 a 126.7 c 136.2 d 158.3 e 188.0 f |
0.0 a 123.6 c 152.7 e 196.4 f |
0.0 a | NC NC NC |
||||
PBEPBEultrafine | 0.0 a | 0.0 a 108.0 c 136.9 e 180.6 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 101.5 c 109.0 d 132.1 e 187.7 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
HSEh1PBE | 0.0 a | 0.0 a 93.1 c 94.7 d 119.7 e 171.6 f |
0.0 a | 0.0 a | 0.0 a 103.0 c 110.0 d 132.8 e 186.5 f |
0.0 a | 0.0 a 118.1 c 126.6 d 148.1 e 198.8 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 120.5 c 129.6 d 152.6 e 190.6 f |
0.0 a | ||||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 93.0 c 101.6 d 123.3 e 167.7 f |
0.0 a | 0.0 a 106.7 c 116.8 d 137.3 e 179.6 f |
0.0 a | 0.0 a | 0.0 a 100.9 c 111.0 d 133.3 e 168.5 f |
0.0 a | 0.0 a | 0.0 a 108.2 c 119.4 d 141.1 e 171.8 f |
0.0 a | ||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a 104.5 c 105.5 d 132.0 e 178.1 f |
0.0 a | 0.0 a 108.8 c 114.5 d 138.1 e 188.9 f |
0.0 a | 0.0 a 123.1 c 130.2 d 152.1 e 200.7 f |
0.0 a | 0.0 a 131.7 c 138.2 d 162.8 e 201.8 f |
0.0 a | 0.0 a 130.0 c 136.0 d 159.2 e 200.5 f |
0.0 a 114.0 c 121.1 d 143.0 e 191.6 f |
0.0 a 126.1 c 133.8 d 157.4 e 191.5 f |
0.0 a | 0.0 a 125.1 c 132.9 d 155.3 e 191.2 f |
|||||
B97D3 | 0.0 a 111.8 c 112.3 d 136.4 e 168.4 f |
0.0 a | 0.0 a | c d e f |
0.0 a | c d e f |
0.0 a | c d e f |
0.0 a | 0.0 a 145.6 d 166.7 e 186.0 f |
0.0 a 149.4 d 171.2 e 194.5 f |
0.0 a | 0.0 a 139.8 c 146.6 d 168.4 e 186.3 f |
0.0 a | 0.0 a 139.2 c 146.1 d 167.0 e 186.7 f |
|||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 13.8 c 29.9 d 49.8 e 154.8 f |
0.0 a 121.5 c 128.2 d 155.4 e 186.4 f |
0.0 a 121.5 c 128.2 d 155.4 e 186.4 f |
0.0 a 145.9 c 158.9 d 177.6 e 220.0 f |
0.0 a 118.1 c 128.7 d 153.0 e 208.6 f |
0.0 a 127.5 c 137.2 d 161.9 e 215.3 f |
0.0 a | 0.0 a 128.5 c 138.9 d 165.9 e 212.9 f |
0.0 a 141.2 c 150.7 d 177.7 e 222.4 f |
0.0 a 122.9 c 131.7 d 157.8 e 204.4 f |
0.0 a 132.4 c 141.6 d 167.5 e 213.1 f |
0.0 a 142.9 c 150.5 d 178.0 e 219.8 f |
0.0 a 136.9 d |
0.0 a 139.4 d |
0.0 a 134.2 d |
||||
MP2=FULL | 0.0 a 30.0 d |
0.0 a 128.0 d |
0.0 a 128.0 d |
0.0 a 158.5 d |
0.0 a 117.6 c 128.0 d 152.3 e 208.0 f |
0.0 a 136.5 d |
0.0 a 136.9 d |
0.0 a 128.6 c 138.9 d 165.9 e 213.3 f |
0.0 a 141.1 c 150.4 d 177.5 e 222.7 f |
0.0 a 131.6 d |
0.0 a | 0.0 a 150.2 d |
0.0 a 135.3 d |
0.0 a 138.1 d |
0.0 a | |||||
MP3 | 0.0 a 105.8 c 116.4 d 138.9 e 198.5 f |
0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
MP3=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a 105.3 c 115.7 d 138.3 e 197.8 f |
0.0 a | 0.0 a 112.8 c 122.9 d 143.9 e 200.2 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 112.2 c 121.6 d 143.5 e 188.3 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 129.5 c 139.4 d 162.1 e 189.9 f |
0.0 a | ||||||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
Configuration interaction | CID | 0.0 a 102.4 d |
0.0 a 102.4 d |
0.0 a 133.5 d |
0.0 a 117.3 d |
0.0 a 124.9 d |
||||||||||||||
CISD | 0.0 a 103.3 d |
0.0 a 103.3 d |
0.0 a 134.2 d |
0.0 a 117.6 d |
0.0 a 125.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 109.9 d |
0.0 a 109.9 d |
0.0 a 140.4 d |
0.0 a 122.1 d |
0.0 a 129.4 d 151.9 e |
0.0 a 128.7 d 149.1 e |
0.0 a 131.0 d |
0.0 a 164.9 e |
0.0 a | 0.0 a | 0.0 a 141.3 d |
0.0 a | |||||||
Coupled Cluster | CCD | 0.0 a 104.8 d |
0.0 a 104.8 d |
0.0 a 135.1 d |
0.0 a 118.1 d |
0.0 a 125.0 d |
0.0 a 125.2 d |
0.0 a 126.6 d |
0.0 a | 0.0 a | 0.0 a | 0.0 a 136.9 d |
0.0 a | |||||||
CCSD | 0.0 a 120.4 d |
0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
CCSD=FULL | 0.0 a | 0.0 a | 0.0 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 | 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 | 0.0 a 101.4 c 114.7 d 128.2 e 195.4 f |
0.0 a 101.5 c 114.3 d 136.1 e 201.5 f |
0.0 a 101.0 c 115.6 d 129.0 e 192.0 f |
0.0 a 108.5 c 122.3 d 144.0 e 198.4 f |
0.0 a 108.2 c 122.0 d 135.7 e 189.3 f |
0.0 a 108.4 c 122.2 d 136.0 e 189.9 f |
0.0 a 128.6 c 142.4 d 164.6 e 193.6 f |
||
density functional | B1B95 | NC NC NC |
NC NC NC |
|||||||
B3LYP | 0.0 a 100.6 c 110.3 d 125.9 e 183.2 f |
0.0 a 99.2 c 108.6 d 130.0 e 181.0 f |
0.0 a 99.5 c 111.0 d 125.3 e 179.3 f |
0.0 a 104.1 c 114.9 d 135.2 e 180.0 f |
0.0 a 107.7 c 117.5 d 133.0 e 177.8 f |
0.0 a 108.2 c 118.2 d 133.8 e 177.9 f |
0.0 a 130.5 c 141.2 d 161.6 e 183.8 f |
|||
PBEPBE | 0.0 a 131.9 c 141.3 d 163.0 e 193.6 f |
|||||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
Moller Plesset perturbation | MP2 | 0.0 a 131.3 c 143.0 d 160.4 e 220.5 f |
0.0 a 111.6 c 122.8 d 147.3 e 217.0 f |
0.0 a 129.0 c 142.2 d 158.8 e 214.1 f |
0.0 a 115.3 c 126.8 d 150.9 e 212.2 f |
0.0 a 138.8 c 150.7 d 168.4 e 211.9 f |
0.0 a 139.0 c 151.0 d 168.8 e 212.5 f |
0.0 a 128.3 c 136.3 d 161.3 e 202.2 f |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC |
NC NC NC |
NC NC NC |
|
MP2FC// B3LYP/6-31G* | NC NC NC |
||||
MP2FC// MP2FC/6-31G* | NC |
NC NC NC |