![]() |
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 | -163.6158042 | -164.0274836 | 0.4116794 | 0.0000000 | 164.0274836 | ||||||
cm-1 | 1323.9 | 1952.9 | -629.0 | ||||||||
eV | -4452.212 | 0.164 | -4452.048 | -4463.415 | 0.242 | -4463.173 | 11.202 | -0.078 | 11.124 | 0.000 | 4463.415 |