![]() |
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 | -75.4352190 | -75.8232340 | 0.3880149 | 0.0000000 | 75.8232340 | ||||||
cm-1 | 657.0 | 941.1 | -284.1 | ||||||||
eV | -2052.697 | 0.081 | -2052.615 | -2063.255 | 0.117 | -2063.138 | 10.558 | -0.035 | 10.523 | 0.000 | 2063.255 |