| |
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 | -76.5717287 | -76.9780318 | 0.4063031 | 0.0000000 | 76.9780318 | ||||||
| cm-1 | 5382.5 | 5549.7 | -167.2 | ||||||||
| eV | -2083.623 | 0.667 | -2082.955 | -2094.679 | 0.688 | -2093.991 | 11.056 | -0.021 | 11.035 | 0.000 | 2094.679 |