| |
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 | -497.6389685 | -498.0135502 | 0.3745817 | 0.0000000 | 498.0135502 | ||||||
| cm-1 | 479.2 | 390.1 | 89.2 | ||||||||
| eV | -13541.445 | 0.059 | -13541.386 | -13551.638 | 0.048 | -13551.590 | 10.193 | 0.011 | 10.204 | 0.000 | 13551.638 |