Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
Dinitrogen monohydride | NNH | → | N2H2+ | trans-diazene cation |
Bonding changes |
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Bond type H-N changed by +1 |
composite | G4 | 617 |
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STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 645 | 625 | 626 | 627 | |||||||||||
ROHF | 638 | 619 | ||||||||||||||
density functional | LSDA | 757 | 651 | 642 | 636 | |||||||||||
BLYP | 651 | |||||||||||||||
B3LYP | 646 | |||||||||||||||
B3LYPultrafine | 646 | |||||||||||||||
M06-2X | 656 | 636 | ||||||||||||||
PBE1PBE | 647 | |||||||||||||||
HSEh1PBE | 666 | 647 | 647 | 655 | ||||||||||||
TPSSh | 654 | 653 | 667 | 662 | ||||||||||||
wB97X-D | 672 | 650 | 650 | 659 | 656 | 668 | 661 | 657 | ||||||||
B97D3 | 680 | 664 | 661 | 671 | 663 | 665 | 670 | 664 | ||||||||
STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 676 | 675 | 684 | ||||||||||||
MP3 | 643 | |||||||||||||||
MP3=FULL | 657 | 666 | ||||||||||||||
B2PLYP | 647 | 654 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 628 | ||||||||
density functional | B3LYP | 649 | ||||||||
PBEPBE | 654 | |||||||||
Moller Plesset perturbation | MP2 | 677 |