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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 | C2H5NH+ | 9000909 | Protonated Aziridine | ![]() |
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| b | C2H6N+ | 9000916 | aziridine, protonated | ![]() |
| composite | G2 | 0.0 a 0.0 b |
|---|---|---|
| G3 | 0.0 a 0.0 b |
|
| G3B3 | 0.0 a -0.0 b |
|
| CBS-Q | 0.0 a 0.0 b |
| 3-21G* | 6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -0.0 b |
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| density functional | B3LYP | 0.0 a 0.0 b |
0.0 a -0.0 b |
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| M06-2X | 0.0 a -0.0 b |
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| TPSSh | 0.0 a -0.0 b |
0.0 a 0.0 b |
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| wB97X-D | 0.0 a -0.0 b |
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| 3-21G* | 6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 0.0 b |
0.0 a -0.0 b |
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| Coupled Cluster | CCSD | 0.0 a -0.0 b |
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| 3-21G* | 6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |