| |
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 > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2862.6908910 | -2862.9586010 | 0.2677100 | 0.0000000 | 2862.9586010 | ||||||
| cm-1 | 259.1 | 201.7 | 57.4 | ||||||||
| eV | -77897.781 | 0.032 | -77897.749 | -77905.065 | 0.025 | -77905.040 | 7.285 | 0.007 | 7.292 | 0.000 | 77905.065 |