| |
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 | -114.1162832 | -114.3753824 | 0.2590991 | 0.0000000 | 114.3753824 | ||||||
| cm-1 | 8379.7 | 7708.3 | 671.4 | ||||||||
| eV | -3105.262 | 1.039 | -3104.223 | -3112.312 | 0.956 | -3111.357 | 7.050 | 0.083 | 7.134 | 0.000 | 3112.312 |