| |
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 | -2474.3751197 | -2474.7444065 | 0.3692868 | 0.0000000 | 2474.7444065 | ||||||
| cm-1 | 589.3 | 496.5 | 92.8 | ||||||||
| eV | -67331.171 | 0.073 | -67331.098 | -67341.220 | 0.062 | -67341.158 | 10.049 | 0.012 | 10.060 | 0.000 | 67341.220 |