| |
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 | -78.6062833 | -78.8971818 | 0.2908985 | 0.0000000 | 78.8971818 | ||||||
| cm-1 | 12950.8 | 12591.3 | 359.5 | ||||||||
| eV | -2138.986 | 1.606 | -2137.380 | -2146.901 | 1.561 | -2145.340 | 7.916 | 0.045 | 7.960 | 0.000 | 2146.901 |