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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 | C3H4O2 | 78988 | Methyl glyoxal | ![]() |
|
b | C3H4O2 | 542789 | propanedial | ![]() |
|
c | C3H4O2 | 9000128 | propenalol | ![]() |
|
d | HOCHCCHOH | 9000400 | allenediol | ![]() |
|
e | C3H4O2 | 79107 | 2-Propenoic acid | 0.0 | ![]() |
f | C3H4O2 | 57578 | β–Propiolactone | 26.4 | ![]() |
semi-empirical | AM1 | 215.7 a 198.0 b 203.2 c 0.0 e 92.5 f |
---|---|---|
PM3 | 175.9 a 1.7 b 15.8 c 297.8 d 0.0 e 50.8 f |
|
PM6 | -260.4 a | |
MNDOd | 0.0 e 28.3 f |
|
composite | G1 | NC NC NC NC |
G2MP2 | NC NC NC NC |
|
G2 | NC NC NC NC NC |
|
G3 | 43.1 a 63.1 b 49.4 c 188.8 d 0.0 e 41.4 f |
|
G3B3 | 42.9 a 62.0 b 48.4 c 0.0 e 41.6 f |
|
G3MP2 | 63.5 b 50.1 c 0.0 e 44.0 f |
|
G4 | 70.2 a 88.7 b 76.6 c 217.1 d 0.0 e 40.5 f |
|
CBS-Q | 41.1 a -123.9 b -144.3 c 169.4 d 0.0 e 39.0 f |
|
Group additivity | gaw | -283.0 f |
molecular mechanics | MM3 | 0.0 e -85.6 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -19.9 a 2.7 b 27.6 c 180.4 d 0.0 e -108.3 f |
58.4 a 80.1 b 50.2 c 200.5 d 0.0 e 60.3 f |
58.4 a 80.1 b 50.2 c 200.5 d 0.0 e 60.2 f |
53.6 a 72.6 b 52.6 c 199.6 d 0.0 e 91.9 f |
27.9 a 45.3 b 58.3 c 236.8 d 0.0 e 34.4 f |
41.0 a 58.3 b 58.2 c 224.5 d 0.0 e 48.0 f |
44.9 a 60.4 b 58.8 c 218.4 d 0.0 e 54.6 f |
28.3 a 44.1 b 61.4 c 234.4 d 0.0 e 39.7 f |
42.8 a 218.4 d 0.0 e 54.4 f |
38.7 a 56.8 b 59.6 c 221.3 d 0.0 e 43.5 f |
58.0 b 59.8 c 0.0 e 50.4 f |
43.4 a 58.7 c 213.0 d 0.0 e 54.1 f |
39.9 a 57.3 b 58.0 c 223.0 d 0.0 e 54.5 f |
45.2 a 60.3 b 60.1 c 215.4 d 0.0 e 52.4 f |
41.8 a 55.9 b 57.4 c 213.7 d 0.0 e 51.8 f |
45.1 a 212.4 d 0.0 e 51.8 f |
60.3 b 60.1 c 0.0 e 52.4 f |
45.1 a 59.7 b 59.2 c 212.4 d 0.0 e 51.7 f |
density functional | LSDA | 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 NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
||
BLYP | 21.3 b -72.5 c 172.4 d 0.0 e -99.0 f |
57.5 b -3.3 c 185.2 d 0.0 e 18.9 f |
57.5 b -3.3 c 185.2 d 0.0 e 18.9 f |
33.5 a 57.5 b 18.1 c 182.5 d 0.0 e 47.0 f |
23.9 a 44.3 b 19.7 c 190.5 d 0.0 e 19.6 f |
34.5 a 55.0 b 18.4 c 181.6 d 0.0 e 30.3 f |
40.5 a 58.2 b 25.2 c 173.7 d 0.0 e 40.8 f |
27.4 a 46.8 b 28.4 c 188.9 d 0.0 e 31.3 f |
40.4 a 176.0 d 0.0 e 44.5 f |
36.6 a 56.8 b 19.4 c 175.2 d 0.0 e 29.5 f |
NC NC |
37.3 a 58.2 b 16.5 c 179.0 d 0.0 e 36.7 f |
a b c d |
0.0 e 41.9 f |
b c |
||||
B1B95 | 0.3 a 180.8 d 0.0 e -112.7 f |
54.9 a 203.8 d 0.0 e 13.6 f |
54.9 a 203.8 d 0.0 e 13.6 f |
202.2 d 0.0 e 41.4 f |
199.5 d 0.0 e 3.3 f |
237.6 d 0.0 e 15.1 f |
65.0 b 32.9 c 195.7 d 0.0 e 22.8 f |
212.6 d 0.0 e 11.1 f |
197.8 d 0.0 e 25.4 f |
56.0 a 195.0 d 0.0 e 12.5 f |
NC |
55.7 a 199.1 d 0.0 e 19.9 f |
178.7 d 0.0 e 23.0 f |
177.0 d 0.0 e 22.1 f |
NC NC |
0.0 e 23.0 f |
|||
B3LYP | -5.8 a 18.1 b -56.0 c 174.3 d 0.0 e -104.0 f |
63.1 b 11.4 c 190.4 d 0.0 e 24.8 f |
63.1 b 11.4 c 190.4 d 0.0 e 24.8 f |
38.6 a 62.2 b 27.1 c 186.9 d 0.0 e 53.0 f |
27.4 a 48.7 b 28.9 c 199.6 d 0.0 e 18.4 f |
38.6 a 59.8 b 28.1 c 189.9 d 0.0 e 29.9 f |
44.0 a 63.0 b 32.8 c 178.1 d 0.0 e 39.4 f |
30.3 a 50.6 b 36.2 c 198.0 d 0.0 e 29.2 f |
43.9 a 184.2 d 0.0 e 43.0 f |
40.1 a 61.4 b 28.9 c 183.8 d 0.0 e 28.9 f |
0.0 e 42.2 f |
44.6 a 33.7 c 179.4 d 0.0 e 44.8 f |
40.5 a 61.5 b 26.7 c 187.6 d 0.0 e 36.2 f |
47.9 a -75.6 b 34.0 c 179.0 d 0.0 e 43.0 f |
46.7 a 64.3 b 31.3 c 176.4 d 0.0 e 40.6 f |
48.7 a 66.4 b 33.7 c 174.9 d 0.0 e 43.3 f |
-75.6 b 34.0 c 0.0 e 43.0 f |
||
B3LYPultrafine | 27.4 a 199.6 d 0.0 e 18.4 f |
NC NC |
NC NC NC |
NC NC |
48.7 a 66.4 b 33.8 c 175.0 d 0.0 e 43.2 f |
||||||||||||||
B3PW91 | -6.2 a 16.7 b -57.4 c 176.8 d 0.0 e -112.5 f |
65.7 b 8.6 c 189.1 d 0.0 e 14.8 f |
65.7 b 8.6 c 189.1 d 0.0 e 14.8 f |
40.9 a 63.7 b 26.1 c 186.1 d 0.0 e 42.6 f |
30.4 a 50.6 b 28.1 c 198.1 d 0.0 e 5.9 f |
41.9 a 62.1 b 26.4 c 188.0 d 0.0 e 17.7 f |
46.0 a 64.1 b 30.3 c 181.6 d 0.0 e 25.1 f |
31.8 a 50.8 b 34.6 c 197.5 d 0.0 e 14.1 f |
46.1 a 183.0 d 0.0 e 28.6 f |
43.0 a 63.3 b 26.9 c 182.5 d 0.0 e 16.0 f |
NC NC |
42.6 a 62.5 b 24.2 c 186.4 d 0.0 e 22.4 f |
49.7 a 67.2 b 30.8 c 177.4 d 0.0 e 27.2 f |
0.0 e 24.8 f |
67.2 b 30.8 c 0.0 e 27.2 f |
||||
mPW1PW91 | -6.7 a 16.6 b -53.9 c 177.7 d 0.0 e -115.0 f |
62.4 b 6.1 c 185.9 d 0.0 e 14.5 f |
67.3 b 11.1 c 190.9 d 0.0 e 14.6 f |
42.2 a 64.7 b 27.6 c 187.7 d 0.0 e 42.5 f |
26.6 a 46.8 b 25.2 c 196.3 d 0.0 e 4.0 f |
38.4 a 58.5 b 23.7 c 185.9 d 0.0 e 16.1 f |
42.8 a 61.0 b 27.6 c 179.7 d 0.0 e 23.6 f |
27.8 a 46.7 b 31.6 c 195.9 d 0.0 e 11.8 f |
46.8 a 185.6 d 0.0 e 26.5 f |
43.9 a 64.3 b 28.6 c 185.2 d 0.0 e 14.1 f |
NC NC |
38.7 a 58.4 b 21.4 c 184.5 d 0.0 e 20.9 f |
50.5 a 68.2 b 32.1 c 180.0 d 0.0 e 25.2 f |
48.0 a 178.7 d 0.0 e 22.8 f |
NC NC |
68.2 b 32.1 c 0.0 e 25.2 f |
|||
M06-2X | NC NC |
NC NC |
47.7 a 70.6 b 20.3 c 187.2 d 0.0 e 26.5 f |
NC NC |
34.5 a 39.1 c 200.5 d 0.0 e 16.0 f |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
PBEPBE | 23.1 b -79.7 c 175.6 d 0.0 e -112.3 f |
60.9 b -13.1 c 185.6 d 0.0 e 3.6 f |
60.9 b -13.1 c 185.6 d 0.0 e 3.6 f |
37.1 a 60.1 b 13.4 c 183.6 d 0.0 e 32.4 f |
28.5 a 47.7 b 15.4 c 190.2 d 0.0 e 1.6 f |
39.6 a 59.0 b 12.5 c 180.6 d 0.0 e 13.0 f |
44.5 a 61.3 b 19.1 c 173.8 d 0.0 e 22.0 f |
30.5 a 48.5 b 23.9 c 189.6 d 0.0 e 10.7 f |
44.4 a 175.7 d 0.0 e 24.9 f |
41.5 a 60.4 b 13.0 c 174.8 d 0.0 e 11.2 f |
NC NC |
41.3 a 61.0 b 9.8 c 178.7 d 0.0 e 18.3 f |
48.9 a 65.0 b 19.3 c 169.3 d 0.0 e 24.1 f |
47.2 a 167.8 d 0.0 e 21.9 f |
NC NC |
65.0 b 19.3 c 0.0 e 24.1 f |
|||
PBEPBEultrafine | 28.5 a 190.2 d 0.0 e 1.7 f |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
PBE1PBE | NC NC |
NC |
NC |
NC NC |
31.7 a 29.0 c 201.2 d 0.0 e 1.7 f |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
HSEh1PBE | NC NC |
9.6 c 191.2 d 0.0 e 14.7 f |
NC |
NC NC |
31.6 a 28.5 c 201.0 d 0.0 e 4.5 f |
NC NC |
31.0 c 0.0 e 24.4 f |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
51.1 a 31.4 c 179.7 d 0.0 e 26.0 f |
NC NC |
NC NC |
||||
TPSSh | 45.9 b 23.2 c 0.0 e -1.3 f |
58.7 b 25.6 c 0.0 e 17.3 f |
37.0 a 57.2 b 21.7 c 185.6 d 0.0 e 7.5 f |
61.1 b 25.7 c 0.0 e 18.7 f |
|||||||||||||||
wB97X-D | 38.9 a 63.5 b 20.9 c 197.6 d 0.0 e 18.9 f |
35.0 c 208.3 d 0.0 e 6.4 f |
37.3 c 191.5 d 0.0 e 25.8 f |
61.6 b 38.0 c 192.8 d 0.0 e 28.9 f |
58.5 b 37.1 c 188.0 d 0.0 e 29.2 f |
37.3 c 191.5 d 0.0 e 25.8 f |
63.1 b 37.7 c 188.1 d 0.0 e 26.9 f |
62.7 b 37.5 c 184.8 d 0.0 e 26.7 f |
|||||||||||
B97D3 | 61.5 b -1.6 c 188.3 d 0.0 e 22.1 f |
26.8 a 45.5 b 20.7 c 195.1 d 0.0 e 19.0 f |
42.8 a 59.1 b 24.3 c 178.9 d 0.0 e 38.6 f |
42.1 a 60.1 b 25.0 c 180.7 d 0.0 e 41.1 f |
45.1 a 60.2 b 26.1 c 173.5 d 0.0 e 39.9 f |
43.0 a 57.9 b 24.6 c 175.5 d 0.0 e 42.9 f |
46.0 a 61.7 b 24.6 c 174.7 d 0.0 e 40.5 f |
46.8 a 61.3 b 24.9 c 170.9 d 0.0 e 40.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -51.0 a -27.9 b 13.2 c 218.3 d 0.0 e -82.0 f |
22.1 a 48.8 b 38.5 c 214.2 d 0.0 e 37.7 f |
22.1 a 48.8 b 38.5 c 214.2 d 0.0 e 37.7 f |
22.3 a 48.0 b 48.3 c 209.5 d 0.0 e 66.5 f |
24.1 a 45.5 b 44.0 c 221.8 d 0.0 e 18.3 f |
32.9 a 55.7 b 43.4 c 213.6 d 0.0 e 27.0 f |
a b c d |
22.2 a 43.2 b 51.2 c 223.5 d 0.0 e 19.7 f |
37.5 a 204.0 d 0.0 e 34.4 f |
39.9 a 62.1 b 43.1 c 204.6 d 0.0 e 21.6 f |
38.8 a 44.9 c 200.8 d 0.0 e 37.3 f |
34.3 a 55.9 b 41.3 c 210.0 d 0.0 e 34.4 f |
a b c d f |
NC NC NC NC |
NC NC NC |
b c |
||
MP2=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
24.6 a 46.2 b 44.1 c 221.8 d 0.0 e 17.9 f |
33.2 a 56.3 b 43.6 c 213.6 d 0.0 e 26.5 f |
38.6 a 59.5 b 45.1 c 205.0 d 0.0 e 34.8 f |
22.8 a 45.4 b 51.2 c 223.1 d 0.0 e 19.5 f |
37.9 a 203.6 d 0.0 e 34.0 f |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC NC |
NC NC |
NC NC |
NC NC |
|||
MP3 | 29.8 a 212.4 d 0.0 e 25.8 f |
f |
|||||||||||||||||
MP3=FULL | 50.4 b 50.8 c 0.0 e 25.3 f |
NC |
|||||||||||||||||
MP4 | NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | ||||||||||||
MP4=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||||
B2PLYP | 34.9 c 0.0 e 19.0 f |
65.9 b 37.1 c 0.0 e 40.0 f |
|||||||||||||||||
Configuration interaction | CID | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
28.9 a 47.7 b 52.4 c 223.9 d 0.0 e 22.1 f |
NC NC NC NC |
|||||||||||||
CISD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
28.4 a 47.2 b 52.0 c 225.0 d 0.0 e 21.6 f |
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 | cc-pV(T+d)Z | 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 NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
QCISD(T) | NC NC NC NC |
NC NC |
NC NC |
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 NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||
CCSD | NC NC NC NC |
NC NC |
NC NC |
NC |
|||||||||||||||
CCSD=FULL | NC NC |
NC NC |
NC NC |
NC |
|||||||||||||||
CCSD(T) | NC NC NC NC |
NC NC |
NC NC |
NC |
|||||||||||||||
CCSD(T)=FULL | 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 | 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 | 42.4 a 58.5 b 47.8 c 211.0 d 0.0 e 71.0 f |
20.4 a 35.1 b 58.8 c 253.5 d 0.0 e 18.0 f |
47.0 a 62.2 b 47.4 c 188.2 d 0.0 e 76.5 f |
27.8 a 42.8 b 59.3 c 228.7 d 0.0 e 32.9 f |
51.9 a 70.1 b 49.1 c 187.9 d 0.0 e 83.2 f |
51.9 a 70.1 b 49.3 c 187.9 d 0.0 e 82.8 f |
45.6 a 60.2 b 59.8 c 213.6 d 0.0 e 52.8 f |
||
density functional | B1B95 | 60.6 b 25.2 c 0.0 e 20.8 f |
49.2 b 31.7 c 0.0 e -14.5 f |
|||||||
B3LYP | 34.5 a 56.8 b 26.4 c 191.8 d 0.0 e 37.0 f |
24.3 a 44.2 b 32.3 c 212.0 d 0.0 e 7.0 f |
37.7 a 58.4 b 24.6 c 174.3 d 0.0 e 45.5 f |
29.6 a 48.6 b 32.7 c 192.5 d 0.0 e 21.5 f |
40.6 a 64.9 b 24.1 c 172.8 d 0.0 e 45.7 f |
40.5 a 64.7 b 24.5 c 173.6 d 0.0 e 45.7 f |
48.3 a 66.2 b 34.4 c 177.4 d 0.0 e 43.4 f |
|||
PBEPBE | 49.1 a 64.5 b 20.1 c 167.8 d 0.0 e 24.5 f |
|||||||||
Moller Plesset perturbation | MP2 | 17.2 a 41.5 b 47.4 c 214.3 d 0.0 e 52.0 f |
17.4 a 39.3 b 49.0 c 237.6 d 0.0 e 2.7 f |
22.3 a 44.2 b 45.3 c 197.9 d 0.0 e 59.9 f |
25.3 a 45.1 b 47.4 c 215.7 d 0.0 e 18.1 f |
26.2 a 51.3 b 46.0 c 193.6 d 0.0 e 63.6 f |
26.1 a 51.2 b 46.3 c 193.8 d 0.0 e 63.3 f |
48.4 a 67.1 b 42.1 c 192.7 d 0.0 e 32.3 f |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 e 33.6 f |
0.0 e 37.8 f |
0.0 e 37.8 f |
||
MP2FC// B3LYP/6-31G* | 0.0 e 34.1 f |
|||||
MP2FC// MP2FC/6-31G* | 0.0 e 32.4 f |
0.0 e 35.8 f |
0.0 e 33.9 f |
0.0 e 38.0 f |
0.0 e 33.9 f |
|
MP4// HF/6-31G* | 0.0 e 35.7 f |
|||||
MP4// MP2/6-31G* | 0.0 e 33.2 f |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 e 38.4 f |
NC |
NC |
||
CCSD(T)// HF/6-31G* | 0.0 e 37.6 f |
NC |
NC |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 65.8 b 44.4 c 0.0 e 36.1 f |
65.8 b 44.4 c 0.0 e 36.1 f |
||||
CCSD// MP2FC/6-31G* | 0.0 e 36.0 f |
0.0 e 38.8 f |
0.0 e 38.8 f |
|||
CCSD(T)// MP2FC/6-31G* | 0.0 e 35.9 f |
0.0 e 38.3 f |
0.0 e 38.3 f |