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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 | HCONHCH3 | 123397 | N-methylformamide | ![]() |
|
b | CH3C(OH)=NH | 27595751 | Ethaninidic acid | ![]() |
|
c | CH2C(OH)NH2 | 99766582 | 1-amino vinyl alchohol | ![]() |
|
d | CH3CONH2 | 60355 | Acetamide | 0.0 | ![]() |
e | CH3CHNOH | 107299 | Acetaldoxime | 215.9 | ![]() |
semi-empirical | AM1 | 248.1 b 273.6 c 0.0 d 370.9 e |
---|---|---|
PM3 | 402.2 a 265.7 c 0.0 d 390.5 e |
|
PM6 | -169.1 b -154.1 c |
|
MNDOd | 0.0 d 120.9 e |
|
composite | G1 | 258.4 a 49.3 b 105.3 c 0.0 d 421.5 e |
G2MP2 | 257.3 a 49.7 b 104.5 c 0.0 d 422.1 e |
|
G2 | 225.4 a 50.2 b 104.9 c 0.0 d 390.5 e |
|
G3 | 226.1 a 48.9 b 101.3 c 0.0 d 389.9 e |
|
G3B3 | 211.4 a 47.0 b 99.5 c 0.0 d 402.6 e |
|
G3MP2 | 0.0 d 417.8 e |
|
G4 | 242.6 a 79.4 b 132.7 c 0.0 d 403.9 e |
|
CBS-Q | 224.5 a 50.9 b 104.1 c 0.0 d 184.9 e |
|
molecular mechanics | MM3 | 0.0 d 57.4 e |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 252.5 a 33.2 b 0.0 d 334.1 e |
254.3 a 74.3 b 0.0 d 437.3 e |
254.3 a 74.3 b 0.0 d 437.3 e |
267.6 a 75.7 b 0.0 d 453.8 e |
250.8 a 61.1 b 0.0 d 449.4 e |
256.8 a 55.2 b 0.0 d 449.3 e |
257.6 a 54.8 b 0.0 d |
252.2 a 65.7 b 0.0 d 453.8 e |
255.5 a 54.8 b 0.0 d 447.8 e |
254.4 a 54.0 b 0.0 d 449.4 e |
54.4 b 0.0 d 244.0 e |
255.8 a 55.2 b 0.0 d 447.8 e |
253.7 a 53.7 b 0.0 d 443.9 e |
255.9 a 53.2 b 0.0 d 449.0 e |
257.0 a 50.9 b 0.0 d 445.5 e |
255.5 a 52.8 b 0.0 d 450.1 e |
0.0 d 239.6 e |
NC |
255.5 a 52.7 b 0.0 d 450.1 e |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | ||||||||
BLYP | 210.8 a 29.4 b 0.0 d 285.1 e |
217.5 a 75.2 b 0.0 d |
217.5 a 75.2 b 0.0 d |
228.3 a 76.9 b 0.0 d |
217.0 a 56.0 b 0.0 d |
222.0 a 50.9 b 0.0 d |
227.7 a 52.7 b 0.0 d |
a b |
225.2 a 53.6 b 0.0 d 388.3 e |
220.2 a 50.3 b 0.0 d |
NC |
NC |
220.0 a 51.1 b 0.0 d 379.8 e |
226.3 a 51.0 b 0.0 d |
49.1 b 0.0 d |
NC |
0.0 d 201.0 e |
NC |
NC |
|
B1B95 | 229.8 a 35.7 b 0.0 d 312.5 e |
243.5 a 86.8 b 0.0 d 419.8 e |
243.5 a 86.8 b 0.0 d 419.8 e |
256.5 a 89.8 b 0.0 d 433.5 e |
231.9 a 56.6 b 0.0 d |
268.7 a 93.4 b 0.0 d |
250.3 a 60.9 b 0.0 d |
244.6 a 72.4 b 0.0 d 427.5 e |
248.0 a 61.8 b 0.0 d 421.9 e |
243.3 a 57.6 b 0.0 d 417.2 e |
NC |
NC NC NC |
242.8 a 57.8 b 0.0 d 412.9 e |
248.4 a 58.9 b 0.0 d 420.9 e |
240.8 a 48.1 b 0.0 d 408.4 e |
49.5 b 0.0 d 412.7 e |
0.0 d 226.9 e |
NC |
||
B3LYP | 222.5 a 31.8 b 0.0 d 301.8 e |
229.8 a 77.2 b 0.0 d 402.4 e |
229.8 a 77.2 b 0.0 d 402.4 e |
240.8 a 78.2 b 0.0 d 413.7 e |
227.9 a 57.3 b 0.0 d |
233.0 a 51.9 b 0.0 d 403.2 e |
237.7 a 53.1 b 0.0 d |
231.9 a 63.9 b 0.0 d 412.4 e |
235.1 a 53.9 b 0.0 d 407.1 e |
231.2 a 51.2 b 0.0 d 404.2 e |
52.1 b 0.0 d 217.0 e |
NC NC |
230.9 a 51.4 b 0.0 d 398.9 e |
a b e |
237.2 a 49.5 b 0.0 d |
237.2 a 50.9 b 0.0 d |
e |
NC |
NC |
|
B3LYPultrafine | NC NC NC |
227.9 a 57.3 b 0.0 d 403.2 e |
NC NC NC |
NC NC |
NC NC NC |
NC |
NC |
NC NC NC |
NC NC NC |
236.2 a 51.5 b 0.0 d 406.8 e |
NC NC |
51.0 b 0.0 d |
NC |
NC |
||||||
B3PW91 | 226.6 a 34.0 b 0.0 d 309.4 e |
234.8 a 79.4 b 0.0 d 410.9 e |
234.8 a 79.4 b 0.0 d 410.9 e |
244.3 a 80.3 b 0.0 d 421.2 e |
231.2 a 58.6 b 0.0 d |
236.3 a 52.9 b 0.0 d 408.1 e |
240.2 a 53.7 b 0.0 d |
234.2 a 64.9 b 0.0 d 417.4 e |
237.6 a 54.4 b 0.0 d 411.9 e |
234.6 a 51.7 b 0.0 d 408.4 e |
NC |
NC NC |
233.7 a 52.0 b 0.0 d 404.0 e |
238.3 a 51.4 b 0.0 d 410.1 e |
239.1 a 49.9 b 0.0 d |
51.1 b 0.0 d 410.6 e |
0.0 d 216.6 e |
NC |
NC |
|
mPW1PW91 | 229.3 a 33.8 b 0.0 d 312.3 e |
232.8 a 75.0 b 0.0 d 410.3 e |
237.0 a 79.2 b 0.0 d 414.5 e |
247.0 a 80.2 b 0.0 d 425.2 e |
229.4 a 54.7 b 0.0 d |
234.8 a 49.0 b 0.0 d 408.1 e |
238.8 a 50.0 b 0.0 d |
236.2 a 64.9 b 0.0 d 421.1 e |
239.7 a 54.2 b 0.0 d 415.5 e |
236.9 a 51.6 b 0.0 d 412.1 e |
NC |
NC NC NC |
231.9 a 48.0 b 0.0 d 403.9 e |
236.7 a 47.6 b 0.0 d 410.0 e |
241.4 a 49.9 b 0.0 d |
NC NC |
0.0 d 219.0 e |
NC |
NC |
|
M06-2X | NC NC |
NC | 235.1 a 0.0 d |
NC NC |
a b |
NC NC |
NC NC |
NC NC |
NC NC |
a b |
NC NC |
NC NC |
240.4 a 44.6 b 0.0 d |
NC |
a b |
NC |
NC |
|||
PBEPBE | 215.5 a 31.4 b 0.0 d 296.1 e |
222.5 a 77.6 b 0.0 d |
222.5 a 77.6 b 0.0 d |
233.1 a 79.5 b 0.0 d |
221.1 a 57.3 b 0.0 d |
226.4 a 52.0 b 0.0 d |
231.6 a 53.5 b 0.0 d |
225.5 a 64.3 b 0.0 d |
228.8 a 54.0 b 0.0 d 395.8 e |
224.5 a 50.4 b 0.0 d 390.8 e |
b |
NC NC |
223.8 a 51.4 b 0.0 d 387.2 e |
229.6 a 50.8 b 0.0 d |
230.7 a 49.5 b 0.0 d |
231.0 a 50.4 b 0.0 d |
0.0 d 206.6 e |
NC |
NC |
|
PBEPBEultrafine | NC NC |
221.2 a 57.4 b 0.0 d |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
||||||
PBE1PBE | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
233.3 a 58.5 b 0.0 d |
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 |
||
HSEh1PBE | NC NC NC |
236.3 a 79.5 b 0.0 d 414.6 e |
NC NC NC |
NC NC NC |
a b e |
NC NC NC |
242.2 a 53.6 b 0.0 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC NC |
a b e |
NC NC |
NC NC NC |
NC |
NC |
||
TPSSh | NC |
NC NC NC |
NC NC NC |
NC NC NC |
222.6 a 57.6 b 0.0 d |
NC NC NC |
231.6 a 53.4 b 0.0 d |
NC NC NC |
NC |
51.0 b 0.0 d 203.3 e |
NC |
NC NC NC |
NC NC NC |
229.5 a 51.2 b 0.0 d 397.7 e |
NC NC |
NC NC NC |
NC |
NC |
||
wB97X-D | NC | NC NC |
240.8 a 83.7 b 0.0 d |
NC NC |
234.4 a 59.8 b 0.0 d |
NC NC |
a b |
NC NC |
55.4 b 0.0 d |
NC | NC |
a b |
a b e |
241.2 a 0.0 d |
NC |
241.5 a 0.0 d |
NC |
|||
B97D3 | NC |
77.0 b 0.0 d 212.7 e |
NC |
NC |
57.0 b 0.0 d 205.3 e |
NC |
b e |
NC |
b e |
NC |
a b |
54.5 b 0.0 d 211.5 e |
NC |
b e |
NC |
b e |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 232.0 a 39.2 b 0.0 d 315.5 e |
235.9 a 73.5 b 0.0 d |
235.9 a 73.5 b 0.0 d |
247.9 a 72.5 b 0.0 d |
237.6 a 55.4 b 0.0 d |
241.8 a 49.9 b 0.0 d |
a b e |
241.5 a 63.9 b 0.0 d |
47.8 b 0.0 d |
241.2 a 49.1 b 0.0 d |
NC |
239.9 a 48.7 b 0.0 d |
238.8 a 48.0 b 0.0 d |
242.8 a 0.0 d |
241.8 a 45.8 b 0.0 d |
b |
e |
NC |
NC |
MP2=FULL | NC NC NC |
235.9 a 73.6 b 0.0 d |
NC NC |
NC NC |
237.8 a 55.8 b 0.0 d |
242.3 a 50.5 b 0.0 d |
243.9 a 50.8 b 0.0 d |
242.2 a 64.1 b 0.0 d |
243.5 a 48.2 b 0.0 d |
244.2 a 51.2 b 0.0 d |
NC |
NC NC |
239.0 a 48.3 b 0.0 d |
243.9 a 46.2 b 0.0 d 420.1 e |
NC NC |
244.0 a 47.4 b 0.0 d |
NC |
NC |
||
MP3 | 241.8 a 48.8 b 0.0 d |
207.4 a 3.9 b 0.0 d |
NC |
NC NC |
NC NC NC |
NC NC |
NC |
|||||||||||||
MP3=FULL | NC NC NC |
NC NC NC |
NC NC |
242.0 a 49.3 b 0.0 d |
NC NC |
247.8 a 44.7 b 0.0 d |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC | NC |
||||
MP4 | 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 NC |
NC NC |
NC | ||||||||||||
B2PLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
231.7 a 57.1 b 0.0 d |
NC NC |
NC NC |
NC NC |
NC NC NC |
235.2 a 50.8 b 0.0 d |
NC |
NC NC |
NC NC NC |
238.9 a 49.9 b 0.0 d |
NC NC |
239.7 a 49.8 b 0.0 d |
NC |
NC |
||
B2PLYP=FULL | 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 |
||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC |
245.2 a 55.4 b 0.0 d |
NC NC |
NC |
NC |
NC |
NC |
||||||||||
CISD | NC NC NC |
NC NC NC |
NC NC |
244.5 a 56.1 b 0.0 d |
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 231.6 a 66.5 b 0.0 d |
NC NC |
NC |
236.4 a 52.5 b 0.0 d |
241.1 a 47.8 b 0.0 d |
NC NC |
239.9 a 60.7 b 0.0 d |
NC NC |
241.2 a 47.9 b 0.0 d |
NC |
NC NC |
NC NC |
242.6 a 44.9 b 0.0 d |
NC NC |
NC |
||||
QCISD(T) | NC |
NC |
NC |
NC NC |
NC NC NC |
NC |
NC NC |
NC |
||||||||||||
QCISD(T)=FULL | NC NC |
NC NC |
NC |
NC |
NC | NC NC |
NC |
|||||||||||||
Coupled Cluster | CCD | NC NC NC |
NC NC NC |
NC NC |
239.1 a 49.8 b 0.0 d |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC |
||||
CCSD | 237.2 a 50.8 b 0.0 d |
NC |
NC |
NC |
NC |
241.9 a 46.5 b 0.0 d |
NC |
NC NC |
NC NC NC |
243.3 a 43.6 b 0.0 d 408.3 e |
NC NC |
|||||||||
CCSD=FULL | 237.4 a 51.3 b 0.0 d |
244.7 a 48.8 b 0.0 d |
NC |
NC NC |
NC NC NC |
244.5 a 44.3 b 0.0 d |
NC NC |
NC |
||||||||||||
CCSD(T) | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC NC NC |
NC |
NC NC |
NC |
||||||||
CCSD(T)=FULL | 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-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC |
248.6 a 57.2 b 0.0 d |
NC NC NC |
250.5 a 57.1 b 0.0 d 442.4 e |
NC NC NC |
269.8 a 73.3 b 0.0 d 441.1 e |
256.3 a 53.1 b 0.0 d 450.6 e |
||
density functional | BLYP | NC |
||||||||
B1B95 | 0.0 d 222.2 e |
0.0 d 217.0 e |
NC |
|||||||
B3LYP | 238.5 a 73.5 b 0.0 d |
228.1 a 53.7 b 0.0 d |
237.9 a 73.9 b 0.0 d 395.0 e |
229.4 a 54.4 b 0.0 d 396.6 e |
244.6 a 76.1 b 0.0 d 404.4 e |
244.4 a 76.3 b 0.0 d 404.7 e |
237.4 a 51.6 b 0.0 d 408.6 e |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
M06-2X | NC |
|||||||||
PBEPBE | 231.0 a 51.1 b 0.0 d |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | 242.0 a 69.2 b 0.0 d |
236.8 a 53.2 b 0.0 d |
68.6 b 0.0 d |
238.0 a 53.3 b 0.0 d |
245.5 a 71.2 b 0.0 d |
71.0 b 0.0 d |
243.5 a 46.0 b 0.0 d |
||
MP2=FULL | NC |
|||||||||
MP3 | NC |
|||||||||
MP3=FULL | NC |
|||||||||
MP4 | NC |
|||||||||
B2PLYP | NC |
|||||||||
B2PLYP=FULL | NC |
|||||||||
Configuration interaction | CID | NC |
||||||||
CISD | NC |
|||||||||
Quadratic configuration interaction | QCISD | NC |
||||||||
QCISD(T) | NC |
|||||||||
QCISD(T)=FULL | NC |
|||||||||
Coupled Cluster | CCD | NC |
||||||||
CCSD | NC |
|||||||||
CCSD=FULL | NC |
|||||||||
CCSD(T) | NC |
|||||||||
CCSD(T)=FULL | NC |
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 d 438.0 e |
0.0 d 428.2 e |
0.0 d 432.8 e |
0.0 d 431.1 e |
0.0 d 432.8 e |
MP2FC// B3LYP/6-31G* | 0.0 d |
0.0 d 408.2 e |
0.0 d 413.8 e |
0.0 d 412.0 e |
0.0 d 413.8 e |
|
MP2FC// MP2FC/6-31G* | 0.0 d 421.1 e |
0.0 d 411.1 e |
0.0 d 415.5 e |
0.0 d 413.2 e |
0.0 d 415.5 e |
|
MP4// HF/6-31G* | 0.0 d 429.1 e |
0.0 d 418.1 e |
0.0 d 424.3 e |
0.0 d 424.3 e |
||
MP4// B3LYP/6-31G* | 0.0 d 398.7 e |
0.0 d 405.2 e |
0.0 d 405.2 e |
|||
MP4// MP2/6-31G* | 0.0 d 413.9 e |
0.0 d 407.0 e |
0.0 d 407.0 e |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 d 415.2 e |
0.0 d 422.8 e |
0.0 d 422.8 e |
||
CCSD(T)// HF/6-31G* | 0.0 d 412.7 e |
0.0 d 419.4 e |
0.0 d 419.4 e |
|||
CCSD// B3LYP/6-31G* | 0.0 d |
0.0 d 394.9 e |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 d |
0.0 d 391.8 e |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 d 400.2 e |
0.0 d 400.2 e |
||||
CCSD// MP2FC/6-31G* | 0.0 d 411.5 e |
NC |
0.0 d 406.2 e |
0.0 d 401.2 e |
0.0 d 406.2 e |
|
CCSD(T)// MP2FC/6-31G* | 0.0 d 407.0 e |
NC |
NC |
0.0 d 397.6 e |
NC |