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 > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
Neutral | Anion | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -796.3928560 | -796.4148786 | 0.0220226 | ||||||
cm-1 | 190.2 | 157.6 | 32.6 | ||||||
eV | -21670.952 | 0.024 | -21670.928 | -21671.551 | 0.020 | -21671.531 | 0.599 | 0.004 | 0.603 |
Neutral | Anion | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -796.3928560 | -796.4148786 | 0.0220226 | ||||||
cm-1 | 190.2 | 157.6 | 32.6 | ||||||
eV | -21670.952 | 0.024 | -21670.928 | -21671.551 | 0.020 | -21671.531 | 0.599 | 0.004 | 0.603 |