![]() |
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 | -2863.7324879 | -2863.9985774 | 0.2660895 | 0.0000000 | 2863.9985774 | ||||||
cm-1 | 257.7 | 199.4 | 58.3 | ||||||||
eV | -77926.124 | 0.032 | -77926.092 | -77933.365 | 0.025 | -77933.340 | 7.241 | 0.007 | 7.248 | 0.000 | 77933.365 |