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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 | CH3COCH2CH3 | 78933 | 2-Butanone | 0.0 | ![]() |
b | CHOCH(CH3)CH3 | 78842 | Propanal, 2-methyl- | 22.8 | ![]() |
c | CHOCH2CH2CH3 | 123728 | Butanal | 32.5 | ![]() |
d | C4H8O | 109999 | Furan, tetrahydro- | 54.4 | ![]() |
e | CH2C(CH3)OCH3 | 116110 | 1-Propene, 2-methoxy- | 90.0 | ![]() |
f | C4H8O | 2919235 | Cyclobutanol | 93.8 | ![]() |
g | C2H3OC2H5 | 109922 | Ethene, ethoxy- | 98.4 | ![]() |
semi-empirical | AM1 | -519.9 b -526.4 c -429.3 e -497.4 f -429.1 g |
---|---|---|
PM3 | 0.0 a -283.0 b -280.1 c -185.9 e -253.9 f -172.5 g |
|
PM6 | 0.0 a | |
MNDOd | -211.9 b -218.8 c -135.0 e -232.9 f -137.7 g |
|
composite | G1 | 0.0 a 109.5 f |
G2MP2 | 0.0 a 104.5 f |
|
G2 | 0.0 a -218.1 d 148.8 f |
|
G3 | 0.0 a 27.6 b 32.7 c -262.4 d 107.7 e 104.0 f 107.3 g |
|
G3B3 | 0.0 a 29.7 b 34.3 c -239.4 d 109.6 e 104.2 f 107.9 g |
|
G3MP2 | 0.0 a 27.1 b 31.9 c 106.8 e 103.3 f 106.1 g |
|
G4 | 0.0 a 29.8 b 34.8 c NC 110.9 e 104.9 f 109.6 g |
|
CBS-Q | 0.0 a 28.4 b 31.0 c 56.4 d 108.0 e 97.1 f 107.9 g |
|
Group additivity | gaw | -207.0 c -142.0 g |
molecular mechanics | MM3 | -215.1 b -213.5 c -119.2 e -144.6 f -126.9 g |
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 | 0.0 a 24.8 b 26.1 c 93.3 e 26.7 f 93.9 g |
0.0 a 32.4 b 33.3 c 91.9 e 110.2 f 92.4 g |
0.0 a 32.4 b 33.3 c 91.9 e 110.2 f 92.4 g |
0.0 a 36.3 b 35.4 c 107.0 e 114.4 f 105.0 g |
0.0 a 32.5 b 30.2 c 123.6 e 129.5 f 119.6 g |
0.0 a 33.2 b 30.8 c 122.7 e 117.7 f 118.3 g |
0.0 a -283.1 b -283.5 c -196.0 e -199.6 f -201.9 g |
0.0 a 30.8 b 29.0 c 122.7 e 133.7 f 117.2 g |
0.0 a 32.3 b 30.1 c 120.4 e 119.2 f 114.7 g |
0.0 a 33.0 b 30.8 c 119.8 e 120.7 f 115.9 g |
0.0 a 31.0 b 30.7 c 114.2 e 119.2 f 107.9 g |
0.0 a -283.5 b -283.1 c -196.7 e -196.8 f -203.4 g |
0.0 a 33.8 b 30.0 c 123.5 e 123.2 f 118.2 g |
0.0 a 31.7 b 30.1 c 114.2 e 119.5 f 107.8 g |
0.0 a 30.8 b 29.8 c 120.5 e 111.8 f 114.0 g |
0.0 a 31.1 b 30.3 c 113.3 e 117.7 f 106.6 g |
0.0 a 31.7 b 30.1 c 114.2 e 119.5 f 107.8 g |
0.0 a -281.4 b -282.2 c -243.1 d -194.7 f -205.9 g |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
BLYP | 0.0 a 25.3 b 27.6 c 75.9 e 79.4 f 74.3 g |
0.0 a 33.7 b 32.7 c 97.6 e 131.0 f 95.2 g |
0.0 a 33.7 b 32.7 c 97.7 e 131.0 f 95.2 g |
0.0 a 35.0 b 33.4 c 103.3 e 134.0 f 100.6 g |
b c e f g |
0.0 a 32.7 b 30.3 c 105.8 e 122.5 f 101.7 g |
0.0 a 30.7 b 30.6 c 106.1 e 116.3 f 99.7 g |
0.0 a 31.7 b 29.6 c 109.9 e 137.1 f 103.5 g |
0.0 a 32.8 b 30.6 c 108.0 e 124.0 f 101.1 g |
0.0 a 31.8 b 30.2 c 101.1 e 121.8 f 97.9 g |
0.0 a 32.9 b 29.5 c 105.5 e 120.1 f 99.6 g |
0.0 a 121.0 f |
0.0 a 29.5 b 28.9 c 104.5 e 105.6 f 97.9 g |
0.0 a 121.0 f |
|||||
B1B95 | 0.0 a 25.1 b 27.3 c 87.1 e 46.8 f 87.5 g |
0.0 a 33.8 b 34.4 c 102.2 e 102.6 f 104.7 g |
0.0 a 33.8 b 34.4 c 102.2 e 102.6 f 104.7 g |
0.0 a 37.1 b 35.4 c 110.0 e 103.9 f 110.2 g |
0.0 a 33.0 b 31.2 c 113.0 e 102.6 f 111.8 g |
0.0 a 33.9 b 31.8 c 112.2 e 93.3 f 110.5 g |
0.0 a 32.0 b 31.9 c 111.5 e 88.3 f 108.2 g |
0.0 a 59.6 b 57.9 c 142.6 e 135.9 f 139.8 g |
0.0 a 33.6 b 31.7 c 113.0 e 94.3 f 109.8 g |
0.0 a 33.4 b 31.8 c 107.2 e 92.0 f 106.6 g |
0.0 a 34.5 b 31.3 c 112.7 e 93.3 f 109.9 g |
0.0 a 32.4 b 31.4 c 105.8 e 89.3 f 103.1 g |
0.0 a 31.4 b 30.8 c 110.7 e 79.6 f 107.8 g |
c |
0.0 a 32.4 b 31.4 c 105.8 e 89.3 f 103.1 g |
||||
B3LYP | 0.0 a 25.1 b 27.2 c 81.7 e 61.9 f 81.0 g |
0.0 a 34.2 b 33.7 c 99.3 e 120.3 f 98.6 g |
0.0 a 34.2 b 33.7 c 99.3 e 120.3 f 98.6 g |
0.0 a 36.3 b 34.8 c 106.3 e 122.4 f 104.7 g |
0.0 a 32.9 b 30.9 c 110.0 e 123.0 f 107.3 g |
0.0 a 33.7 b 31.3 c 109.8 e 112.7 f 106.5 g |
0.0 a 31.6 b 31.5 c 109.0 e 107.3 f 103.8 g |
0.0 a 32.0 b 30.0 c 112.8 e 128.1 f 107.5 g |
0.0 a 33.3 b 31.2 c 110.8 e 114.5 f 105.1 g |
b c e f g |
0.0 a 31.3 b 31.5 c 104.0 e 109.9 f 98.7 g |
0.0 a -262.8 b -263.0 c -185.0 e -182.3 f -191.1 g |
0.0 a 33.9 b 30.5 c 109.8 e 111.9 f 104.9 g |
0.0 a 32.3 b 31.1 c 112.2 f 98.7 g |
0.0 a 30.7 b 30.0 c 107.9 e 99.0 f 102.4 g |
b c e f g |
0.0 a 32.3 b 31.1 c 112.2 f 98.7 g |
||
B3LYPultrafine | 0.0 a 32.8 b 30.8 c 109.9 e 123.0 f 107.3 g |
0.0 a 32.3 b 112.2 f |
b c e f g |
||||||||||||||||
B3PW91 | 0.0 a 25.3 b 27.4 c 90.3 e 55.3 f 89.0 g |
0.0 a 33.7 b 34.3 c 106.4 e 105.0 f 107.0 g |
0.0 a 33.7 b 34.3 c 106.4 e 105.0 f 107.0 g |
0.0 a 37.2 b 35.5 c 112.8 e 108.4 f 111.8 g |
0.0 a 33.3 b 31.4 c 115.2 e 107.9 f 113.1 g |
0.0 a 34.2 b 31.9 c 114.9 e 97.3 f 112.3 g |
0.0 a 32.2 b 32.1 c 113.9 e 92.2 f 109.8 g |
0.0 a 32.0 b 30.2 c 117.6 e 112.4 f 113.5 g |
0.0 a 33.6 b 31.5 c 115.5 e 98.3 f 111.1 g |
0.0 a 33.5 b 31.8 c 110.2 e 97.2 f 108.4 g |
0.0 a 34.5 b 31.1 c 115.3 e 97.5 f 111.4 g |
0.0 a 33.0 b 31.6 c 108.9 e 95.6 f 104.5 g |
0.0 a 31.4 b 30.6 c 112.9 e 85.2 f 108.6 g |
0.0 a 33.0 b 31.6 c 108.9 e 95.6 f 104.5 g |
|||||
mPW1PW91 | 0.0 a 25.2 b 27.3 c 91.3 e 48.9 f 90.9 g |
0.0 a 33.6 b 34.5 c 106.3 e 99.9 f 107.9 g |
0.0 a 33.8 b 34.6 c 106.4 e 104.8 f 107.9 g |
0.0 a 37.3 b 35.9 c 113.5 e 103.8 f 113.2 g |
0.0 a 33.3 b 31.6 c 116.1 e 103.7 f 114.7 g |
0.0 a 34.3 b 32.1 c 115.7 e 93.0 f 113.8 g |
0.0 a 32.2 b 32.3 c 114.5 e 88.1 f 111.1 g |
0.0 a 31.9 b 30.3 c 118.3 e 108.4 f 114.8 g |
0.0 a 33.5 b 31.7 c 116.2 e 94.2 f 112.5 g |
0.0 a 33.6 b 32.0 c 111.2 e 93.0 f 109.9 g |
0.0 a 34.6 b 31.3 c 116.2 e 93.7 f 112.9 g |
0.0 a 28.2 b 27.1 c 104.9 e 91.5 f 101.2 g |
0.0 a 31.4 b 30.8 c 113.9 e 81.6 f 110.2 g |
0.0 a 28.2 b 27.1 c 104.9 e 91.5 f 101.2 g |
|||||
M06-2X | 0.0 a -263.4 b -260.0 c -203.7 e -199.0 f -196.9 g |
b c e f g |
|||||||||||||||||
PBEPBE | 0.0 a 25.3 b 27.8 c 83.7 e 66.6 f 83.9 g |
0.0 a 33.3 b 33.8 c 105.6 e 109.5 f 106.4 g |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 a 31.5 b 31.7 c 112.2 e 94.3 f 108.6 g |
0.0 a 31.7 b 30.1 c 115.7 e 114.4 f 112.0 g |
0.0 a 33.2 b 31.5 c 113.6 e 100.6 f 109.6 g |
NC NC NC NC NC |
0.0 a | NC NC NC NC NC |
0.0 a 32.1 b 31.3 c 106.7 e 105.9 f 103.0 g |
NC NC NC NC NC |
0.0 a 32.1 b 31.3 c 106.7 e 105.9 f 103.0 g |
||||
PBEPBEultrafine | 0.0 a 32.5 b 30.9 c 112.2 e 110.5 f 111.0 g |
||||||||||||||||||
PBE1PBE | b c e f g |
||||||||||||||||||
HSEh1PBE | b c e f g |
b c e f g |
b c e f g |
b c e f g |
|||||||||||||||
TPSSh | b c e f g |
b c e f g |
0.0 a -261.5 b -262.8 c -190.5 e -191.5 f -192.0 g |
b c e f g |
|||||||||||||||
wB97X-D | b c e f g |
b c e f g |
b c e f g |
b c e f g |
b c e f g |
b c e f g |
b c e f g |
b c e f g |
|||||||||||
B97D3 | b c e f g |
b c e f |
b c e f |
b c e f |
b c e f |
b c d e f |
b c e f |
b c e f g |
|||||||||||
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 | 0.0 a 20.2 b 24.3 c 124.6 e 104.7 f 125.3 g |
0.0 a 27.3 b 31.2 c 116.1 e 135.0 f 118.2 g |
0.0 a 27.3 b 31.2 c 116.1 e 135.0 f 118.2 g |
0.0 a 30.0 b 33.3 c 125.5 e 133.4 f 127.4 g |
0.0 a -275.4 b -273.1 c -177.1 e -189.6 f -177.6 g |
0.0 a 27.2 b 29.4 c 125.1 e 103.3 f 124.5 g |
b c e f g |
0.0 a 24.8 b 28.1 c 126.3 e 94.9 f 125.2 g |
0.0 a 27.3 b 30.9 c 119.2 e 103.5 f 120.9 g |
0.0 a -276.9 b -270.8 c -180.9 e -203.9 f -181.8 g |
0.0 a 26.2 b 27.5 c 102.7 f 127.2 g |
0.0 a -268.0 c -207.1 f -184.6 g |
0.0 a 88.0 f |
c |
0.0 a 90.3 f |
|||
MP2=FULL | 0.0 a 134.8 f |
0.0 a 134.8 f |
0.0 a 133.2 f |
0.0 a -275.7 b -273.1 c -177.5 e -190.0 f -177.8 g |
0.0 a 27.3 b 29.7 c 125.0 e 103.2 f 124.6 g |
0.0 a 25.3 b 30.7 c 119.1 e 97.2 f 118.8 g |
0.0 a 25.5 b 29.3 c 129.2 e 114.6 f |
0.0 a 24.8 b 28.3 c 126.4 e 94.0 f 125.7 g |
0.0 a 102.9 f |
0.0 a -269.6 c -210.2 f |
0.0 a 89.1 f |
||||||||
MP3 | 0.0 a 30.0 b 29.9 c 117.6 e 106.3 f 115.9 g |
||||||||||||||||||
MP3=FULL | 0.0 a 30.0 b 30.1 c 117.5 e 106.2 f 116.0 g |
b c f g |
|||||||||||||||||
MP4 | NC |
f |
|||||||||||||||||
B2PLYP | 0.0 a 31.0 b 30.7 c 117.4 e 122.1 f 115.2 g |
b c e f g |
|||||||||||||||||
Configuration interaction | CID | NC |
NC |
NC |
0.0 a 31.1 b 30.7 c 122.1 e 112.3 f 119.9 g |
NC |
|||||||||||||
CISD | NC |
NC |
NC |
0.0 a 31.1 b 30.8 c 122.5 e 114.0 f 120.1 g |
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 | 0.0 a 26.9 b 29.3 c 125.5 f 103.0 g |
0.0 a 125.5 f |
0.0 a 125.4 f |
0.0 a 116.8 f |
0.0 a 28.3 b 113.7 f |
NC NC |
0.0 a 119.4 f |
0.0 a 26.2 b 108.1 f |
0.0 a | |||||||||
QCISD(T) | NC |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 118.4 f |
0.0 a 118.4 f |
0.0 a 116.5 f |
0.0 a -273.1 b -273.1 c -192.7 f -185.7 g |
0.0 a 99.7 f |
NC |
0.0 a 112.2 f |
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 | 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 32.4 b 35.2 c 91.9 e 95.4 f 110.2 g |
0.0 a 28.1 b 30.1 c 129.4 e 115.7 f 126.4 g |
0.0 a 31.9 b 33.6 c 86.4 e 93.9 f 101.2 g |
0.0 a 28.3 b 29.0 c 121.0 e 119.2 f 115.4 g |
0.0 a 34.0 b 36.2 c 103.1 e 98.7 f 101.1 g |
0.0 a 34.0 b 36.2 c 103.4 e 98.3 f 101.5 g |
0.0 a -281.6 b -282.6 c -198.6 e -194.1 f -205.0 g |
||
density functional | B1B95 | 0.0 a 34.6 b 36.2 c 109.6 e 76.1 f 112.2 g |
NC NC NC NC NC |
|||||||
B3LYP | 0.0 a 33.3 b 36.4 c 107.2 e 96.9 f 107.7 g |
0.0 a 29.2 b 32.2 c 114.9 e 106.1 f 114.5 g |
0.0 a 31.6 b 32.9 c 100.3 e 98.2 f 96.5 g |
0.0 a 28.5 b 29.6 c 108.2 e 110.2 f 103.4 g |
0.0 a 35.4 b 37.7 c 100.4 e 101.4 f 99.7 g |
0.0 a 35.3 b 37.7 c 100.5 e 101.9 f 99.8 g |
0.0 a -261.8 b -262.4 c -188.6 e -183.1 f -194.1 g |
|||
PBEPBE | b c e f g |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 25.7 b 32.9 c 124.6 e 110.7 f 128.2 g |
0.0 a 24.2 b 31.1 c 133.1 e 100.1 f 135.1 g |
0.0 a 22.6 b 30.1 c 115.3 e 107.7 f 117.5 g |
0.0 a 21.8 b 29.0 c 122.5 e 100.5 f 122.5 g |
0.0 a 24.3 b 32.4 c 115.8 e 114.0 f 118.3 g |
0.0 a 24.2 b 32.5 c 116.1 e 114.0 f 118.7 g |
b c e f g |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | f |
b c e f g |
NC NC NC NC |
NC NC NC NC |
|
MP2FC// B3LYP/6-31G* | NC NC NC NC NC |
|||||
MP2FC// MP2FC/6-31G* | NC |
NC |
b c e f g |
|||
MP4// HF/6-31G* | NC NC NC NC NC |
|||||
MP4// MP2/6-31G* | NC |
|||||
Coupled Cluster | CCSD// HF/6-31G* | NC NC NC NC NC |
||||
CCSD(T)// HF/6-31G* | b c e f g |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC |
NC |
||||
CCSD// MP2FC/6-31G* | NC |
|||||
CCSD(T)// MP2FC/6-31G* | e |