![]() |
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 | |
---|---|---|---|---|
2H-pyrrole | C4H5N | → | C4H6N+ | pyrrole, beta-protonated |
Bonding changes |
---|
Bond type H-N gained 1 |
composite | G3B3 | 907 |
---|
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 929 | ||||||||||
density functional | BLYP | 920 | ||||||||||
B3LYP | 935 | 915 | ||||||||||
M06-2X | 943 | |||||||||||
TPSSh | 924 | 919 | 937 | 924 | ||||||||
wB97X-D | 960 | 929 | 928 | 926 | 929 | 926 | ||||||
B97D3 | 958 | 932 | 925 | 932 | 926 | 927 | 932 | 927 | ||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 904 | 893 | |||||||||
MP3 | 730 | |||||||||||
MP3=FULL | 917 | |||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVTZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 933 | ||||||||
density functional | B3LYP | 917 | ||||||||
PBEPBE | 913 | |||||||||
Moller Plesset perturbation | MP2 | 899 |