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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 | NCN | 1884646 | Cyanoimidogen | ![]() |
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| b | CN2 | 253308702 | 3H-Diazirin-3-ylidene | ![]() |
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| c | CNN | 2468817 | Diazocarbene | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 c |
|---|---|---|
| PM3 | -0.2 a 103.2 b 0.0 c |
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| PM6 | 0.0 c |
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| composite | G1 | -4.1 a -7.8 b 0.0 c |
| G2MP2 | 1.5 a -11.4 b 0.0 c |
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| G2 | 0.9 a -9.4 b 0.0 c |
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| G3 | 7.9 a 8.8 b 0.0 c |
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| G3B3 | 16.3 a 7.1 b 0.0 c |
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| G4 | 19.2 a 0.1 b 0.0 c |
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| CBS-Q | 17.5 a 10.9 b 0.0 c |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| ROHF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||||
| 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 |
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| BLYP | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| B1B95 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||||
| B3LYP | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| B3LYPultrafine | a b |
a b |
a b |
a b |
a b |
a b |
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| B3PW91 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| mPW1PW91 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| M06-2X | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||||
| PBEPBE | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||||
| PBEPBEultrafine | a b |
a b |
a b |
a b |
a b |
a b |
||||||||||||||
| PBE1PBE | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||||
| HSEh1PBE | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
||||||
| TPSSh | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||||||
| wB97X-D | a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| B97D3 | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
NC NC |
||
| MP2=FULL | b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
NC NC |
|||
| ROMP2 | a | a | a | a | ||||||||||||||||
| MP3 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||||
| MP3=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||||
| MP4 | NC 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 NC |
NC NC |
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| Configuration interaction | CID | a b |
a b |
a b |
a b |
a b |
||||||||||||||
| CISD | a b |
a b |
a b |
a b |
a b |
|||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
|||||
| QCISD(T) | a b |
a b |
a b |
a b |
a b |
a b |
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| Coupled Cluster | CCD | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| CCSD | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| CCSD=FULL | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| CCSD(T) | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| CCSD(T)=FULL | a b |
a b |
a b |
a b |
a b |
a b |
a b |
a b |
||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| density functional | B3LYP | a b |
a b |
a b |
a b |
a b |
a b |
a b |
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| PBEPBE | a b |
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| Moller Plesset perturbation | MP2 | a b |
a b |
a b |
a b |
a b |
a b |
a b |