Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CHOCH2OH | 141468 | hydroxy acetaldehyde | ||
b | C2H4O2 | 61233190 | 1,3-dioxetane | ||
c | CH3COOH | 64197 | Acetic acid | 0.0 | |
d | CH3OCHO | 107313 | methyl formate | 79.9 |
semi-empirical | AM1 | -381.2 d |
---|---|---|
PM3 | 79.7 a 162.6 b 0.0 c 62.3 d |
|
PM6 | 115.3 a 0.0 c 72.5 d |
|
MNDOd | 0.0 c 65.2 d |
|
composite | G1 | 115.1 a 233.4 b 0.0 c 69.4 d |
G2MP2 | 111.6 a 229.2 b 0.0 c 68.7 d |
|
G2 | 112.7 a 202.5 b 0.0 c 69.3 d |
|
G3 | 113.5 a 207.3 b 0.0 c 71.8 d |
|
G3B3 | 111.2 a 202.9 b 0.0 c 70.7 d |
|
G3MP2 | 112.4 a 235.3 b 0.0 c 72.1 d |
|
G4 | 111.6 a 227.2 b 0.0 c 69.9 d |
|
CBS-Q | 114.1 a 379.9 b 0.0 c 69.4 d |
|
molecular mechanics | DREIDING | 0.0 c |
MM3 | 0.0 c -54.9 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 98.6 a 33.3 b 0.0 c 28.0 d |
129.6 a 214.6 b 0.0 c 54.5 d |
129.6 a 214.6 b 0.0 c 54.5 d |
116.5 a 258.0 b 0.0 c 75.5 d |
b |
123.5 a 226.1 b 0.0 c 70.2 d |
118.8 a 228.4 b 0.0 c 71.5 d |
123.5 a 217.9 b 0.0 c 57.8 d |
120.9 a 230.4 b 0.0 c 70.9 d |
121.8 a 224.9 b 0.0 c 68.0 d |
116.6 a 0.0 c 67.7 d |
116.9 a 226.0 b 0.0 c 69.0 d |
121.5 a 232.0 b 0.0 c 71.4 d |
118.4 a 226.5 b 0.0 c 69.0 d |
112.6 a 229.2 b 0.0 c 74.6 d |
116.1 a 225.2 b 0.0 c 68.8 d |
118.4 a 0.0 c 69.0 d |
116.2 a 404.7 b 0.0 c 68.9 d |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
BLYP | 118.9 a 94.1 b 0.0 c 5.8 d |
124.7 a 223.9 b 0.0 c 37.0 d |
124.7 a 223.9 b 0.0 c 37.0 d |
116.7 a 246.6 b 0.0 c 52.6 d |
115.7 a 213.9 b 0.0 c 44.2 d |
115.3 a 224.6 b 0.0 c 54.5 d |
111.8 a 231.8 b 0.0 c 61.4 d |
a b d |
117.7 a 242.9 b 0.0 c 61.5 d |
112.9 a 223.4 b 0.0 c 53.6 d |
114.0 a 230.9 b 0.0 c 58.3 d |
113.6 a 238.0 b 0.0 c |
0.0 c 65.6 d |
113.6 a 0.0 c |
|||||
B1B95 | 118.7 a 79.3 b 0.0 c 18.7 d |
140.1 a 226.8 b 0.0 c 50.8 d |
140.1 a 226.8 b 0.0 c 50.8 d |
132.8 a 258.7 b 0.0 c 66.8 d |
121.2 a 201.0 b 0.0 c 55.2 d |
130.9 a 222.8 b 0.0 c 65.9 d |
127.9 a 228.5 b 0.0 c 70.3 d |
134.6 a 222.3 b 0.0 c 57.5 d |
131.9 a 235.4 b 0.0 c 70.5 d |
220.1 b 0.0 c 64.6 d |
128.5 a 227.3 b 0.0 c 69.0 d |
117.0 a 217.9 b 0.0 c 69.9 d |
217.7 b 0.0 c 74.5 d |
114.1 a 0.0 c 70.3 d |
117.0 a 0.0 c 69.9 d |
||||
B3LYP | 113.5 a 77.0 b 0.0 c 12.8 d |
126.6 a 221.8 b 0.0 c 45.7 d |
126.6 a 221.8 b 0.0 c 45.7 d |
117.4 a 248.0 b 0.0 c 61.6 d |
118.4 a 210.5 b 0.0 c 50.3 d |
118.1 a 221.8 b 0.0 c 61.3 d |
114.1 a 227.9 b 0.0 c 66.6 d |
121.6 a 225.0 b 0.0 c 54.6 d |
119.2 a 237.5 b 0.0 c 66.9 d |
115.6 a 221.0 b 0.0 c 60.0 d |
0.0 c 66.0 d |
114.4 a 235.5 b 0.0 c 66.7 d |
116.5 a 227.7 b 0.0 c |
115.4 a 232.9 b 0.0 c 66.1 d |
109.0 a 229.4 b 0.0 c 88.7 d |
112.3 a 231.2 b 0.0 c 66.8 d |
115.4 a 0.0 c 66.1 d |
||
B3LYPultrafine | 118.4 a 0.0 c 50.3 d |
0.0 c 66.7 d |
115.4 a 0.0 c 66.1 d |
112.3 a 231.2 b 0.0 c 66.9 d |
|||||||||||||||
B3PW91 | 118.3 a 81.4 b 0.0 c 19.0 d |
131.2 a 223.2 b 0.0 c 54.1 d |
131.2 a 223.2 b 0.0 c 54.1 d |
121.0 a 248.7 b 0.0 c 68.4 d |
122.1 a 207.2 b 0.0 c 56.6 d |
121.6 a 218.8 b 0.0 c 67.9 d |
117.4 a 222.8 b 0.0 c 71.9 d |
123.8 a 217.2 b 0.0 c 59.2 d |
121.3 a 230.4 b 0.0 c 72.2 d |
118.8 a 216.9 b 0.0 c 66.6 d |
119.5 a 222.6 b 0.0 c 70.2 d |
117.5 a 225.2 b 0.0 c 71.4 d |
0.0 c 74.9 d |
114.7 a 0.0 c 71.9 d |
117.5 a 0.0 c 71.4 d |
||||
mPW1PW91 | 116.4 a 75.8 b 0.0 c 20.5 d |
126.9 a 216.2 b 0.0 c 55.3 d |
131.2 a 220.5 b 0.0 c 55.4 d |
120.9 a 247.4 b 0.0 c 70.2 d |
118.6 a 200.8 b 0.0 c 57.6 d |
118.2 a 212.7 b 0.0 c 69.1 d |
114.2 a 217.2 b 0.0 c 73.2 d |
120.2 a 210.2 b 0.0 c 60.0 d |
121.5 a 227.6 b 0.0 c 73.2 d |
119.2 a 214.6 b 0.0 c 67.8 d |
115.8 a 216.4 b 0.0 c 71.3 d |
114.0 a 218.8 b 0.0 c 72.5 d |
0.0 c 76.1 d |
114.0 a 0.0 c 72.5 d |
|||||
M06-2X | a b d |
a b d |
a d |
a d |
a d |
||||||||||||||
PBEPBE | 123.1 a 98.4 b 0.0 c 12.9 d |
129.0 a 223.9 b 0.0 c 47.5 d |
129.0 a 223.9 b 0.0 c 47.5 d |
121.3 a 248.8 b 0.0 c 62.0 d |
119.9 a 209.1 b 0.0 c 52.5 d |
119.4 a 220.3 b 0.0 c 63.4 d |
116.0 a 226.5 b 0.0 c 69.3 d |
123.2 a 221.5 b 0.0 c 56.7 d |
120.5 a 234.4 b 0.0 c 69.2 d |
116.3 a 217.4 b 0.0 c 62.3 d |
117.6 a 224.9 b 0.0 c 82.9 d |
116.3 a 228.7 b 0.0 c 68.9 d |
0.0 c 72.5 d |
113.3 a 0.0 c 70.0 d |
116.3 a 0.0 c 68.9 d |
||||
PBEPBEultrafine | 119.9 a 209.1 b 0.0 c 52.5 d |
||||||||||||||||||
PBE1PBE | 123.0 a 204.4 b 0.0 c 58.5 d |
||||||||||||||||||
HSEh1PBE | 222.2 b 0.0 c 55.2 d |
122.4 a 206.5 b 0.0 c 57.9 d |
223.0 b 0.0 c 73.6 d |
224.7 b 0.0 c 72.9 d |
|||||||||||||||
TPSSh | 118.8 a 191.3 b 0.0 c 43.0 d |
114.0 a 205.7 b 0.0 c 57.6 d |
115.2 a 199.1 b 0.0 c 52.0 d |
113.7 a 206.5 b 0.0 c 56.9 d |
|||||||||||||||
wB97X-D | 133.5 a 394.3 b 0.0 c 57.4 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
|||||||||||
B97D3 | 128.8 a 390.8 b 0.0 c 45.9 d |
118.5 a 380.1 b 0.0 c 49.7 d |
114.0 a 395.2 b 0.0 c 65.5 d |
118.4 a 402.4 b 0.0 c 65.8 d |
112.3 a 396.1 b 0.0 c 65.2 d |
114.0 a 401.7 b 0.0 c 66.0 d |
114.6 a 397.0 b 0.0 c 65.0 d |
111.7 a 395.5 b 0.0 c 66.0 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 | 103.7 a 110.3 b 0.0 c 17.6 d |
129.2 a 243.9 b 0.0 c 49.0 d |
a b d |
120.0 a 277.4 b 0.0 c 69.4 d |
125.8 a 395.5 b 0.0 c 59.9 d |
124.4 a 233.2 b 0.0 c 67.8 d |
b |
130.2 a 400.9 b 0.0 c 62.0 d |
123.5 a 241.7 b 0.0 c 75.3 d |
124.3 a 230.7 b 0.0 c 69.2 d |
118.8 a 237.0 b 0.0 c 70.1 d |
123.7 a 243.5 b 0.0 c 73.4 d |
b |
113.4 a 0.0 c 75.7 d |
116.7 a 0.0 c 73.5 d |
119.7 a 0.0 c 73.1 d |
||
MP2=FULL | NC NC |
129.2 a 243.9 b 0.0 c 49.0 d |
NC NC |
NC NC |
126.3 a 225.7 b 0.0 c 60.0 d |
125.0 a 233.4 b 0.0 c 67.8 d |
119.8 a 236.1 b 0.0 c 71.1 d |
130.7 a 232.0 b 0.0 c 62.8 d |
123.9 a 242.2 b 0.0 c 75.9 d |
127.2 a 233.6 b 0.0 c 72.1 d |
124.1 a 243.9 b 0.0 c 73.4 d |
120.5 a 233.4 b 0.0 c 73.6 d |
117.3 a 0.0 c 74.8 d |
NC | |||||
MP3 | 209.9 b 0.0 c 63.1 d |
0.0 c |
|||||||||||||||||
MP3=FULL | 120.0 a 210.0 b 0.0 c 63.0 d |
114.0 a 218.7 b 0.0 c 72.5 d |
|||||||||||||||||
MP4 | NC NC |
122.1 a 223.0 b 0.0 c 55.7 d |
NC |
||||||||||||||||
B2PLYP | 121.7 a 217.6 b 0.0 c 53.0 d |
119.2 a 0.0 c 62.7 d |
117.4 a 234.5 b 0.0 c 67.8 d |
||||||||||||||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
123.1 a 210.9 b 0.0 c 85.9 d |
NC NC |
|||||||||||||
CISD | NC NC |
NC NC |
NC NC |
123.5 a 211.8 b 0.0 c 84.9 d |
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 | 120.2 a 222.7 b 0.0 c 71.4 d |
NC NC |
NC NC |
119.6 a 216.6 b 0.0 c 58.0 d |
117.8 a 222.3 b 0.0 c 64.8 d |
113.0 a 224.4 b 0.0 c 67.8 d |
123.5 a 221.6 b 0.0 c 59.9 d |
116.7 a 0.0 c 71.0 d |
118.8 a 0.0 c 66.3 d |
NC NC |
114.1 a 0.0 c 69.9 d |
111.4 a 0.0 c 70.1 d |
|||||
QCISD(T) | NC NC |
NC | NC | ||||||||||||||||
Coupled Cluster | CCD | NC | NC NC |
NC NC |
NC NC |
118.5 a 211.0 b 0.0 c 60.9 d |
NC NC |
NC NC |
NC NC |
NC | NC | NC NC |
|||||||
CCSD | 119.3 a 214.4 b 0.0 c 58.9 d |
NC | NC | 118.5 a 0.0 c 67.1 d |
113.9 a 0.0 c 70.5 d |
||||||||||||||
CCSD=FULL | 119.8 a 0.0 c 58.9 d |
121.7 a 0.0 c 70.0 d |
114.9 a 0.0 c 70.8 d |
||||||||||||||||
CCSD(T) | 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 | 102.9 a 228.1 b 0.0 c 71.6 d |
116.4 a 192.1 b 0.0 c 55.0 d |
102.3 a 230.0 b 0.0 c 74.2 d |
116.0 a 203.5 b 0.0 c 59.1 d |
106.1 a 242.3 b 0.0 c 77.8 d |
106.4 a 242.5 b 0.0 c 78.0 d |
117.4 a 407.2 b 0.0 c 69.7 d |
||
density functional | B1B95 | 112.1 a 0.0 c 66.0 d |
118.9 a 0.0 c 56.2 d |
|||||||
B3LYP | 107.3 a 217.4 b 0.0 c 60.3 d |
113.5 a 193.1 b 0.0 c 50.9 d |
104.7 a 219.5 b 0.0 c 61.3 d |
111.9 a 202.8 b 0.0 c 54.3 d |
110.0 a 233.7 b 0.0 c 66.3 d |
110.3 a 234.1 b 0.0 c 66.1 d |
114.1 a 398.6 b 0.0 c 67.4 d |
|||
PBEPBE | 115.1 a 388.5 b 0.0 c 70.1 d |
|||||||||
Moller Plesset perturbation | MP2 | 107.9 a 247.9 b 0.0 c 65.0 d |
121.4 a 208.0 b 0.0 c 58.6 d |
106.2 a 250.1 b 0.0 c 65.4 d |
120.1 a 217.1 b 0.0 c 61.3 d |
109.9 a 261.8 b 0.0 c 68.5 d |
110.2 a 262.1 b 0.0 c 68.6 d |
118.3 a 400.6 b 0.0 c 73.6 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 119.2 a 0.0 c 72.6 d |
0.0 c 76.2 d |
120.5 a 0.0 c 74.3 d |
0.0 c 75.7 d |
120.5 a 0.0 c 74.3 d |
MP2FC// B3LYP/6-31G* | 0.0 c |
123.5 a 0.0 c 74.1 d |
118.8 a 0.0 c 73.1 d |
0.0 c 76.2 d |
118.8 a 0.0 c 73.1 d |
|
MP2FC// MP2FC/6-31G* | 0.0 c 74.2 d |
119.1 a 0.0 c 73.2 d |
112.7 a 0.0 c 76.2 d |
119.1 a 0.0 c 73.2 d |
||
MP4// HF/6-31G* | 115.7 a 0.0 c 68.7 d |
0.0 c 72.8 d |
116.8 a 0.0 c 70.8 d |
116.8 a 0.0 c 70.8 d |
||
MP4// B3LYP/6-31G* | 119.0 a 0.0 c 69.0 d |
115.4 a 0.0 c 69.2 d |
115.4 a 0.0 c 69.2 d |
|||
MP4// MP2/6-31G* | 115.4 a 0.0 c 69.1 d |
115.4 a 0.0 c 69.1 d |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 c 72.8 d |
0.0 c 72.1 d |
0.0 c 72.1 d |
||
CCSD(T)// HF/6-31G* | 0.0 c 71.7 d |
0.0 c 71.3 d |
0.0 c 71.3 d |
|||
CCSD// B3LYP/6-31G* | 0.0 c |
0.0 c 70.5 d |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 c |
0.0 c 69.3 d |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 113.8 a 0.0 c 69.4 d |
113.8 a 0.0 c 69.4 d |
||||
CCSD// MP2FC/6-31G* | 0.0 c 70.6 d |
0.0 c 70.8 d |
106.2 a 0.0 c 73.0 d |
0.0 c 70.8 d |
||
CCSD(T)// MP2FC/6-31G* | 0.0 c 69.2 d |
0.0 c 69.7 d |
106.9 a 0.0 c 71.8 d |
0.0 c 69.7 d |