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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 | |
---|---|---|---|---|
Neon atom anion | Ne- | → | NeH | neon hydrogen |
Bonding changes |
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Bond type H-Ne gained 1 |
semi-empirical | PM6 | |
---|---|---|
composite | G4 | 1742 |
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5772 | 3377 | 1475 | |||||||||
density functional | BLYP | 5502 | |||||||||||
B3LYP | 3224 | ||||||||||||
B3LYPultrafine | 1863 | ||||||||||||
M06-2X | 7839 | ||||||||||||
PBE1PBE | 5559 | ||||||||||||
TPSSh | 5553 | 1993 | 2917 | 3964 | |||||||||
wB97X-D | 7909 | 5555 | 2015 | 4736 | 3247 | 2015 | 3979 | 1905 | |||||
B97D3 | 7810 | 5485 | 2014 | 4681 | 3210 | 3931 | 1909 | ||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 5776 | 4935 | 3330 | |||||||||
MP2=FULL | 1904 | ||||||||||||
MP3 | 5755 | ||||||||||||
MP3=FULL | 5755 | 2030 | |||||||||||
MP4 | 1900 | ||||||||||||
B2PLYP | 4018 | ||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | 3377 | ||||||||
density functional | B3LYP | 3224 | ||||||||
PBEPBE | 3209 | |||||||||
Moller Plesset perturbation | MP2 | 3314 |