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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | C4H6O | 1708298 | Furan, 2,5-dihydro- | ![]() |
|
| b | C4H6O | 15798648 | cis-2-butenal | ![]() |
|
| c | CHOCHCHCH3 | 4170303 | 2-Butenal | 0.0 | ![]() |
| d | C4H6O | 1191953 | Cyclobutanone | 18.1 | ![]() |
| e | C4H6O | 1191997 | Furan, 2,3-dihydro- | 34.7 | ![]() |
| f | CH2CHOCHCH2 | 109933 | Vinyl ether | 97.0 | ![]() |
| semi-empirical | AM1 | 0.0 c 10.4 d 9.5 e 344.3 f |
|---|---|---|
| PM3 | 217.7 f |
|
| PM6 | 6.8 a -2.4 b 0.0 c 13.3 d -9.0 e 278.0 f |
|
| MNDOd | 0.0 c -37.0 d -7.9 e 8387.5 f |
|
| composite | G1 | NC NC NC |
| G2MP2 | NC NC NC |
|
| G2 | NC NC NC |
|
| G3 | 51.7 a 9.0 b 0.0 c 18.6 d 38.1 e 343.0 f |
|
| G3B3 | 48.7 a 9.1 b 0.0 c 18.0 d 37.4 e 325.4 f |
|
| G3MP2 | 51.9 a 9.1 b 0.0 c 20.2 d 38.4 e 342.9 f |
|
| G4 | 48.3 a 9.0 b 0.0 c 15.3 d 37.3 e 326.5 f |
|
| CBS-Q | 52.3 a 10.1 b 0.0 c 40.1 e 345.4 f |
|
| Group additivity | gaw | 0.0 c |
| molecular mechanics | MM3 | 0.0 c 12.0 d -13.2 e 58.1 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -92.5 a 1.3 b 0.0 c -94.0 d -113.5 e |
20.7 a -0.9 b 0.0 c 9.3 d 10.2 e |
20.7 a -0.9 b 0.0 c 9.3 d 10.2 e |
47.9 a 4.1 b 0.0 c 32.1 d 45.4 e |
b |
51.6 a 5.8 b 0.0 c 17.3 d 45.4 e |
a b |
55.7 a 6.3 b 0.0 c 21.4 d 49.8 e |
6.4 b 0.0 c 23.3 d 49.5 e |
51.2 a 7.3 b 0.0 c 18.6 d 45.1 e |
53.9 a 9.9 b 0.0 c 26.9 d 48.4 e 99.1 f |
55.9 a 5.9 b 0.0 c 24.0 d 50.5 e |
53.3 a 8.9 b 0.0 c 27.7 d 48.0 e |
52.2 a 9.9 b 0.0 c 22.9 d 48.1 e |
52.9 a 0.0 c 28.1 d 47.6 e 98.6 f |
53.3 a 8.9 b 0.0 c 27.7 d 48.0 e 99.0 f |
| density functional | LSDA | -71.5 a 3.6 b 0.0 c -97.0 d -126.0 e |
5.2 a -0.5 b 0.0 c -31.8 d -23.2 e |
5.2 a -0.5 b 0.0 c -31.8 d -23.2 e |
24.8 a 4.7 b 0.0 c -8.0 d 5.7 e |
11.0 a 5.5 b 0.0 c -18.9 d -9.6 e |
11.3 a 5.5 b 0.0 c -18.7 d -9.3 e |
15.1 a 8.3 b 0.0 c -15.2 d -4.4 e |
19.2 a 5.8 b 0.0 c -15.6 d -2.0 e |
19.2 a 5.9 b 0.0 c -14.1 d -1.9 e |
6.2 a 5.9 b 0.0 c -19.8 d -14.0 e |
10.6 a 5.1 b 0.0 c -18.9 d -10.3 e |
14.2 a 8.2 b 0.0 c -10.4 d -4.8 e |
9.4 a 9.2 b 0.0 c -16.1 d -8.2 e |
14.2 a 8.2 b 0.0 c -10.4 d -4.8 e 77.7 f |
||
| BLYP | -29.2 a 3.0 b 0.0 c -56.9 d -75.0 e |
48.9 a 0.1 b 0.0 c 8.4 d 24.6 e |
48.9 a 0.1 b 0.0 c 24.6 e |
70.8 a 5.0 b 0.0 c 36.6 d 55.5 e |
64.7 a 5.7 b 0.0 c 26.2 d 48.3 e |
69.7 a 8.4 b 0.0 c 30.8 d 54.6 e |
72.7 a 5.8 b 0.0 c 29.6 d 55.6 e |
5.9 b 0.0 c 30.7 d 55.2 e |
62.0 a 5.9 b 0.0 c 26.0 d 45.5 e |
64.5 a 0.0 c 26.4 d 47.6 e |
a d |
0.0 c 28.5 d 50.5 e 92.1 f |
a d |
||||
| B1B95 | 0.0 c -83.3 d -93.6 e |
0.0 c -17.2 d -0.7 e |
0.0 c -17.2 d -0.7 e |
0.0 c 7.4 d 30.7 e |
0.0 c -4.5 d 13.6 e |
0.0 c -2.8 d 22.1 e |
40.9 a 8.0 b 0.0 c 0.8 d 26.0 e |
0.0 c 0.4 d 27.6 e |
0.0 c 1.7 d 27.4 e |
0.0 c -3.5 d 18.1 e |
0.0 c -1.3 d 22.7 e |
0.0 c 3.6 d 22.4 e |
0.0 c -1.4 d 21.8 e |
0.0 c 3.6 d 22.4 e 88.2 f |
|||
| B3LYP | -49.2 a 2.5 b 0.0 c -70.5 d -88.8 e |
35.4 a -0.3 b 0.0 c 0.8 d 14.3 e |
35.4 a -0.3 b 0.0 c 0.8 d 14.3 e |
57.6 a 4.8 b 0.0 c 27.0 d 45.3 e |
51.9 a 5.7 b 0.0 c 15.7 d 37.7 e |
52.1 a 5.7 b 0.0 c 16.1 d 37.8 e |
56.1 a 8.2 b 0.0 c 20.7 d 43.1 e |
59.4 a 5.9 b 0.0 c 20.4 d 44.9 e |
6.0 b 0.0 c 21.6 d 44.6 e |
49.9 a 6.2 b 0.0 c 16.7 d 35.7 e |
0.0 c 25.8 d 44.1 e 88.4 f |
52.6 a 5.4 b 0.0 c 17.6 d 38.3 e |
57.0 a 8.2 b 0.0 c 26.3 d 43.9 e |
52.3 a 9.2 b 0.0 c 19.9 d 40.3 e |
57.0 a 8.2 b 0.0 c 26.3 d 43.9 e 87.9 f |
||
| B3LYPultrafine | 0.0 c 15.6 d 37.7 e |
||||||||||||||||
| B3PW91 | -51.4 a 2.8 b 0.0 c -81.6 d -92.6 e |
25.7 a 0.3 b 0.0 c -16.1 d 3.0 e |
25.8 a 0.3 b 0.0 c -16.1 d 3.0 e |
47.5 a 5.0 b 0.0 c 10.2 d 33.7 e |
40.8 a 6.0 b 0.0 c -1.4 d 24.9 e |
41.0 a 6.0 b 0.0 c -0.9 d 25.1 e |
43.3 a 8.3 b 0.0 c 2.8 d 28.8 e |
46.5 a 6.2 b 0.0 c 3.1 d 30.9 e |
6.3 b 0.0 c 4.3 d 30.7 e |
37.9 a 6.6 b 0.0 c -0.5 d 22.4 e |
41.0 a 5.7 b 0.0 c 0.9 d 25.7 e |
42.5 a 8.3 b 0.0 c 7.9 d 28.3 e |
0.0 c 2.3 d 26.2 e 98.2 f |
42.5 a 8.3 b 0.0 c 7.9 d 28.3 e 91.5 f |
|||
| mPW1PW91 | -58.8 a 2.6 b 0.0 c -86.9 d -98.6 e |
14.4 a -4.9 b 0.0 c -20.3 d -3.0 e |
18.9 a -0.1 b 0.0 c -20.3 d -3.2 e |
41.6 a 4.7 b 0.0 c 5.8 d 28.4 e |
30.9 a 1.2 b 0.0 c -5.8 d 19.8 e |
31.1 a 1.2 b 0.0 c -5.3 d 20.0 e |
33.9 a 3.6 b 0.0 c 43.7 d 23.8 e |
36.6 a 1.5 b 0.0 c -1.2 d 25.9 e |
6.1 b 0.0 c 0.2 d 25.9 e |
32.7 a 6.5 b 0.0 c -4.7 d 17.6 e |
31.4 a 0.8 b 0.0 c -2.9 d 21.1 e |
37.4 a 8.3 b 0.0 c 3.8 d 23.5 e |
0.0 c -1.7 d 21.8 e |
37.4 a 8.3 b 0.0 c 3.8 d 23.5 e 92.0 f |
|||
| PBEPBE | -38.2 a 3.4 b 0.0 c -74.5 d -87.1 e |
31.4 a 0.2 b 0.0 c -15.9 d 4.8 e |
31.4 a 0.2 b 0.0 c -15.9 d 4.8 e |
55.0 a 5.0 b 0.0 c 12.4 d 37.4 e |
46.5 a 5.9 b 0.0 c 1.4 d 27.7 e |
46.6 a 5.9 b 0.0 c 1.6 d 27.8 e |
50.3 a 8.4 b 0.0 c 5.3 d 32.9 e |
52.5 a 6.0 b 0.0 c 4.5 d 33.6 e |
6.1 b 0.0 c 5.6 d 33.5 e |
42.3 a 6.2 b 0.0 c 1.0 d 24.0 e |
0.0 c 8.7 d 32.1 e 91.2 f |
46.1 a 5.5 b 0.0 c 2.3 d 27.5 e |
48.4 a 8.2 b 0.0 c 9.2 d 31.3 e |
0.0 c 3.8 d 29.2 e |
48.4 a 8.2 b 0.0 c 9.2 d 31.3 e 90.1 f |
||
| PBEPBEultrafine | 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | -10.2 a 2.1 b 0.0 c -55.5 d -41.8 e |
50.6 a 0.0 b 0.0 c 7.7 d 29.9 e |
50.6 a 0.0 b 0.0 c 7.7 d 29.9 e |
71.3 a 5.5 b 0.0 c 31.2 d 59.9 e |
47.0 a 5.7 b 0.0 c 4.6 d 31.2 e |
a b e |
6.4 b 0.0 c 3.0 d 33.4 e |
38.9 a 6.0 b 0.0 c -3.4 d 21.9 e |
54.3 a 5.4 b 0.0 c 4.9 d 36.4 e |
b e |
NC NC |
41.5 a 8.3 b 0.0 c 7.2 d 25.5 e |
||||
| MP2=FULL | NC NC |
NC NC NC |
NC NC |
NC NC NC |
46.9 a 5.5 b 0.0 c 31.0 e |
46.4 a 5.7 b 0.0 c 3.9 d 30.4 e |
47.7 a 8.4 b 0.0 c 10.0 d 32.5 e |
53.2 a 5.9 b 0.0 c 1.0 d 34.0 e |
6.4 b 0.0 c 2.1 d 32.6 e |
NC NC |
NC NC NC |
b |
NC NC |
||||
| MP3 | 0.0 c 6.1 d 25.4 e |
||||||||||||||||
| MP4 | NC |
NC |
|||||||||||||||
| Configuration interaction | CID | NC NC |
NC NC |
NC NC |
38.4 a 5.5 b 0.0 c 27.9 e |
NC NC |
|||||||||||
| CISD | NC NC |
NC NC |
NC NC |
39.6 a 5.4 b 0.0 c 28.6 e |
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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
| Quadratic configuration interaction | QCISD | NC | 40.0 a -0.7 b 0.0 c 11.0 d 22.8 e |
NC NC |
NC NC NC |
a b d |
45.7 a 4.6 b 0.0 c 9.5 d 32.8 e |
46.2 a 7.1 b 0.0 c |
NC NC |
5.3 b 0.0 c |
NC NC |
NC |
|||||
| QCISD(T) | NC |
||||||||||||||||
| Coupled Cluster | CCD | NC | NC NC |
NC NC |
NC NC NC |
b |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
||||||
| CCSD | NC | ||||||||||||||||
| CCSD(T) | 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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 36.6 a 6.3 b 0.0 c 17.6 d 36.7 e |
42.9 a 8.3 b 0.0 c 3.4 d 37.3 e |
35.2 a 5.4 b 0.0 c 23.1 d 35.8 e |
46.9 a 7.6 b 0.0 c 15.2 d 42.4 e |
37.6 a 5.7 b 0.0 c 25.0 d 37.4 e |
37.5 a 5.8 b 0.0 c 24.4 d 37.2 e |
| density functional | B1B95 | 27.7 a 7.0 b 0.0 c -13.0 d 13.5 e 105.4 f |
23.8 a 8.4 b 0.0 c -24.0 d 5.9 e 108.0 f |
||||
| B3LYP | 43.3 a 7.4 b 0.0 c 10.1 d 32.5 e |
43.6 a 8.5 b 0.0 c 1.4 d 29.6 e |
43.5 a 5.9 b 0.0 c 19.5 d 34.5 e |
47.7 a 7.1 b 0.0 c 13.9 d 35.6 e |
44.8 a 6.4 b 0.0 c 15.5 d 32.9 e |
45.5 a 6.5 b 0.0 c 15.7 d 33.5 e |
|
| Moller Plesset perturbation | MP2 | 61.1 a 8.0 b 0.0 c 19.4 d 51.4 e |
43.2 a 8.5 b 0.0 c -11.1 d 26.3 e |
59.5 a 6.7 b 0.0 c 28.5 d 50.7 e |
44.4 a 7.0 b 0.0 c 1.6 d 28.1 e |
62.0 a 6.8 b 0.0 c 27.8 d 51.1 e |
62.2 a 6.9 b 0.0 c 27.5 d 51.3 e |
| 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 c 3.0 d 36.6 e 368.1 f |
0.0 c 66.6 d 173.0 e 445.0 f |
0.0 c 66.6 d 173.0 e 445.0 f |
||
| MP2FC// B3LYP/6-31G* | 0.0 c 5.6 d 37.3 e 350.7 f |
|||||
| MP2FC// MP2FC/6-31G* | NC |
NC NC |
0.0 c 7.9 d 337.1 f |
0.0 c 9.3 d 32.5 e 347.5 f |
0.0 c 7.9 d 337.1 f |
|
| MP4// HF/6-31G* | 0.0 c 5.9 d 39.1 e 363.4 f |
|||||
| MP4// MP2/6-31G* | NC |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 c 8.1 d 38.2 e 361.6 f |
0.0 c |
0.0 c |
||
| CCSD(T)// HF/6-31G* | 0.0 c 9.4 d 39.6 e 362.3 f |
0.0 c |
0.0 c |
|||
| CCSD(T)//B3LYP/6-31G(2df,p) | 41.2 a 7.4 b 0.0 c 12.1 d 28.2 e 328.9 f |
41.2 a 7.4 b 0.0 c 12.1 d 28.2 e 328.9 f |
||||
| CCSD// MP2FC/6-31G* | NC |
NC |
0.0 c 329.2 f |
0.0 c 329.2 f |
||
| CCSD(T)// MP2FC/6-31G* | NC |
NC |
NC |