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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 | HNCNH | 151519 | diiminomethane | ![]() |
|
| b | CH2N2 | 157222 | diazirine | ![]() |
|
| c | NH2CN | 420042 | cyanamide | 0.0 | ![]() |
| d | CH2NN | 334883 | diazomethane | 72.0 | ![]() |
| semi-empirical | AM1 | 0.0 c |
|---|---|---|
| PM3 | -56.4 a 128.6 b 0.0 c 0.4 d |
|
| PM6 | 91.1 b 0.0 c -68.4 d |
|
| composite | G1 | -80.4 a 87.8 b 0.0 c 37.2 d |
| G2MP2 | -84.0 a 82.2 b 0.0 c 34.5 d |
|
| G2 | -83.0 a 65.0 b 0.0 c 35.6 d |
|
| G3 | -82.5 a 74.0 b 0.0 c 37.1 d |
|
| G3B3 | -77.9 a 75.3 b 0.0 c 42.2 d |
|
| G3MP2 | -83.5 a 89.6 b 0.0 c 35.5 d |
|
| G4 | -77.4 a 68.0 b 0.0 c 38.2 d |
|
| CBS-Q | 11.4 a 167.3 b 0.0 c 38.4 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a b d |
70.4 a 353.5 b 0.0 c 226.6 d |
70.4 a 353.5 b 0.0 c 226.6 d |
-30.7 a 232.4 b 0.0 c 104.1 d |
a b d |
a b d |
a b d |
a b d |
a b d |
20.6 a 0.0 c 170.2 d |
a b d |
a b d |
a b d |
21.3 a 0.0 c |
a b d |
a b |
NC | NC |
NC |
NC |
NC | a b d |
|
| density functional | LSDA | a | 7.1 a 0.0 c |
7.1 a 0.0 c |
-83.4 a 0.0 c |
a b |
a | a | a | a | a | a | a | a | ||||||||||
| BLYP | a b d |
16.7 a 244.8 b 0.0 c 127.2 d |
16.7 a 244.8 b 0.0 c 127.2 d |
-72.4 a 142.2 b 0.0 c 17.9 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
NC | a | a b |
a b d |
NC | NC | NC |
NC | NC | |||||
| B1B95 | a b d |
22.0 a 261.1 b 0.0 c 147.8 d |
22.0 a 261.0 b 0.0 c 147.8 d |
18.1 a 238.2 b 0.0 c 121.8 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
NC NC |
a | a b d |
a b d |
a b d |
a b d |
NC |
NC | NC | |||||
| B3LYP | a b |
29.1 a 272.8 b 0.0 c |
29.1 a 272.8 b 0.0 c 151.9 d |
-63.7 a 163.0 b 0.0 c 38.9 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
NC | a b d |
a b d |
a b d |
NC | a b d |
a b d |
NC | NC |
NC | NC | |||
| B3LYPultrafine | 29.1 a 0.0 c |
a b d |
a | a d |
a | NC | NC | a | a | a d |
a | a b d |
NC | NC | ||||||||||
| B3PW91 | a b d |
27.6 a 271.5 b 0.0 c 155.6 d |
27.6 a 271.5 b 0.0 c 155.6 d |
-64.8 a 159.2 b 0.0 c 40.0 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
NC | a | a b d |
a b d |
NC | NC | NC |
NC | NC | |||||
| mPW1PW91 | a b d |
30.4 a 275.8 b 0.0 c 161.4 d |
30.4 a 275.8 b 0.0 c 161.4 d |
-62.7 a 161.9 b 0.0 c 44.5 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
NC | a | a b d |
a b d |
a | a | NC |
NC | NC | |||||
| M06-2X | a | 46.2 a 0.0 c |
-44.2 a 195.4 b 0.0 c 89.6 d |
43.5 a 0.0 c |
a b d |
a | a | a | a | a | a | a | a | a | a | a | NC | NC | ||||||
| PBEPBE | a b d |
14.8 a 241.9 b 0.0 c 130.5 d |
14.8 a 241.9 b 0.0 c 130.5 d |
-74.5 a 137.1 b 0.0 c 18.4 d |
a b d |
a b d |
a b d |
a b d |
a b d |
a b d |
NC | a | a b d |
a b d |
a | a | NC |
NC | NC | |||||
| PBEPBEultrafine | 14.8 a 0.0 c |
a b d |
a | a | a | NC | NC | a | a | a | a | a | NC | NC | ||||||||||
| PBE1PBE | a | 30.1 a 0.0 c |
30.1 a 0.0 c |
28.0 a 0.0 c |
a b d |
a | a | a | a | a | NC | a | a | a | a | a | NC | NC | ||||||
| HSEh1PBE | a | -61.1 a 0.0 c |
29.3 a 0.0 c |
27.2 a 0.0 c |
a | a | a | a | a | a | NC | a | a | a | a | a | NC | NC | ||||||
| TPSSh | NC | 24.8 a 0.0 c |
24.8 a 0.0 c |
22.9 a 0.0 c |
a b d |
a | a b d |
a | NC | a b d |
NC | a | a | a b d |
NC | a | a | NC | NC | NC | ||||
| wB97X-D | NC | NC | -53.4 a 188.7 b 0.0 c 78.4 d |
NC | a b d |
NC | a b d |
NC | a b d |
NC | NC | a b d |
a b d |
a b d |
NC | NC | a b d |
NC | NC | NC | ||||
| B97D3 | NC | -70.9 a 164.7 b 0.0 c 45.8 d |
NC | NC | a b d |
NC | a b d |
NC | a b d |
NC | a b d |
a b d |
NC | a b d |
NC | NC | a b d |
NC | NC | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | a b d |
62.4 a 273.7 b 0.0 c 182.3 d |
62.4 a 273.7 b 0.0 c 182.3 d |
-27.2 a 177.4 b 0.0 c 79.7 d |
a b |
a b d |
a b |
a b |
a b d |
a b d |
NC | a b |
a b d |
NC | a d |
a b d |
NC | NC |
NC |
NC |
NC | NC | |
| MP2=FULL | a b d |
62.4 a 273.8 b 0.0 c 182.0 d |
62.4 a 273.8 b 0.0 c 182.0 d |
-27.2 a 177.5 b 0.0 c 79.4 d |
a b |
a b d |
a b d |
a b d |
a b d |
a b d |
NC | a | a b d |
a b d |
NC | a | a b |
NC | NC |
NC |
NC |
NC | NC | |
| MP3 | a b d |
a | NC | a | a | a | NC | NC | ||||||||||||||||
| MP3=FULL | NC | NC | NC | a b d |
NC | a b d |
NC | NC | NC | NC | a | a | a | NC | NC | NC | ||||||||
| MP4 | 0.0 c 144.4 d |
44.6 a 261.3 b 0.0 c 164.4 d |
a b d |
a b d |
0.0 c 126.4 d |
NC | a | a | a | a | a | NC | NC | |||||||||||
| MP4=FULL | 44.5 a 0.0 c |
a | a | NC | a | a | a | a | NC | NC | ||||||||||||||
| B2PLYP | a | 40.3 a 0.0 c |
40.3 a 0.0 c |
38.1 a 0.0 c |
a b d |
a | a | a | a | a | NC | a | a | a b d |
a | a | NC | NC | ||||||
| B2PLYP=FULL | a | 40.3 a 0.0 c |
40.3 a 0.0 c |
38.1 a 0.0 c |
a | a | a | a | a | a | NC | a | a | a | a | a | NC | NC | ||||||
| Configuration interaction | CID | 68.1 a 296.3 b 0.0 c 193.2 d |
68.1 a 296.3 b 0.0 c |
64.4 a 278.8 b 0.0 c |
a b d |
a b |
0.0 c 149.7 d |
NC | NC | NC | NC | NC | ||||||||||||
| CISD | 64.0 a 295.8 b 0.0 c 187.8 d |
64.0 a 295.8 b 0.0 c |
61.0 a 279.2 b 0.0 c |
a b d |
a b |
0.0 c 147.5 d |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 c 152.2 d |
61.6 a 277.0 b 0.0 c 172.4 d |
61.6 a 277.0 b 0.0 c |
-28.6 a 177.4 b 0.0 c 66.4 d |
a b d |
a b d |
a b d |
a b d |
a d |
a d |
NC | a | a b d |
a d |
a | a | NC |
NC | NC | ||||
| QCISD(T) | a b d |
NC | 0.0 c 131.7 d |
NC | a | a | a | a | a | NC | NC | |||||||||||||
| QCISD(T)=FULL | a | a | NC | a | a | NC | a | a | NC | NC | NC | |||||||||||||
| Coupled Cluster | CCD | 0.0 c 184.5 d |
70.8 a 278.1 b 0.0 c 186.3 d |
70.8 a 278.1 b 0.0 c |
-21.4 a 175.9 b 0.0 c 80.6 d |
a b d |
a b d |
a b d |
a b d |
a d |
a d |
NC | a | a b d |
a d |
a | a | NC |
NC | NC | ||||
| CCSD | a d |
NC | NC | NC | NC NC |
NC | NC | a | a | a | NC | a | a | NC | NC | |||||||||
| CCSD=FULL | a | NC | NC | a | a | a | a | a | NC | |||||||||||||||
| CCSD(T) | a b d |
NC | NC | NC | 22.2 a 0.0 c 132.3 d |
NC | NC | a | a b d |
a b d |
NC | a b d |
a b d |
NC | NC |
NC |
NC | NC | ||||||
| CCSD(T)=FULL | a d |
NC | a | a d |
a | NC | a | a b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | 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 | 67.0 a 298.6 b 0.0 c 202.8 d |
a b d |
69.1 a 301.2 b 0.0 c 204.2 d |
a b d |
64.1 a 320.3 b 0.0 c 200.7 d |
64.1 a 320.0 b 0.0 c 200.9 d |
a b d |
||
| density functional | BLYP | NC | ||||||||
| B1B95 | 0.0 c 137.0 d |
-69623.1 d |
NC | |||||||
| B3LYP | 27.2 a 229.0 b 0.0 c 132.3 d |
a b d |
30.0 a 232.2 b 0.0 c 134.2 d |
a b d |
24.0 a 247.8 b 0.0 c 128.2 d |
24.0 a 247.0 b 0.0 c 128.1 d |
a b d |
|||
| B3LYPultrafine | NC | |||||||||
| B3PW91 | NC | |||||||||
| mPW1PW91 | NC | |||||||||
| M06-2X | NC | |||||||||
| PBEPBE | a b d |
|||||||||
| PBEPBEultrafine | NC | |||||||||
| PBE1PBE | NC | |||||||||
| HSEh1PBE | NC | |||||||||
| TPSSh | NC | |||||||||
| wB97X-D | -69667.6 a | -69819.1 a | -69686.2 a | -69848.9 a | NC | NC | NC | |||
| B97D3 | NC | |||||||||
| Moller Plesset perturbation | MP2 | 62.7 a 230.6 b 0.0 c 171.6 d |
a b d |
64.4 a 232.7 b 0.0 c 172.6 d |
a b d |
60.1 a 258.3 b 0.0 c 170.4 d |
60.3 a 257.0 b 0.0 c 170.2 d |
a b d |
||
| MP2=FULL | NC | |||||||||
| MP3 | NC | |||||||||
| MP3=FULL | NC | |||||||||
| MP4=FULL | NC | |||||||||
| B2PLYP | NC | |||||||||
| B2PLYP=FULL | NC | |||||||||
| Configuration interaction | CID | NC | ||||||||
| CISD | NC | |||||||||
| Quadratic configuration interaction | QCISD | NC | ||||||||
| QCISD(T)=FULL | NC | |||||||||
| Coupled Cluster | CCD | NC | ||||||||
| CCSD | NC | |||||||||
| CCSD=FULL | NC | |||||||||
| CCSD(T) | NC | |||||||||
| CCSD(T)=FULL | NC |