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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Phosphorus atom | P | → | PH+ | phosphorus monohydride cation |
Bonding changes |
---|
Bond type H-P gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 628 |
3-21G | 3-21G* | 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 | 559 | 571 | 580 | ||||||||||
density functional | BLYP | 639 | ||||||||||||
B3LYP | 638 | |||||||||||||
B3LYPultrafine | 643 | |||||||||||||
M06-2X | 611 | 622 | ||||||||||||
PBE1PBE | 602 | |||||||||||||
HSEh1PBE | 553 | 604 | 608 | 618 | ||||||||||
TPSSh | 617 | 621 | 631 | 632 | ||||||||||
wB97X-D | 620 | 626 | 630 | 636 | 635 | 630 | 641 | 641 | ||||||
B97D3 | 585 | 630 | 633 | 636 | 642 | 638 | 642 | 641 | ||||||
3-21G | 3-21G* | 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 | 574 | 577 | 597 | ||||||||||
MP3 | ||||||||||||||
MP3=FULL | 584 | |||||||||||||
MP4 | 609 | |||||||||||||
B2PLYP | 615 | 630 | ||||||||||||
3-21G | 3-21G* | 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 | 583 | ||||||||
density functional | B3LYP | 647 | ||||||||
PBEPBE | 625 | |||||||||
Moller Plesset perturbation | MP2 | 600 |