| |
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 | -188.8139772 | -189.1086763 | 0.2946990 | 0.0000000 | 189.1086763 | ||||||
| cm-1 | 4591.4 | 4492.3 | 99.1 | ||||||||
| eV | -5137.890 | 0.569 | -5137.320 | -5145.909 | 0.557 | -5145.352 | 8.019 | 0.012 | 8.031 | 0.000 | 5145.909 |