![]() |
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 | -630.4529071 | -630.7678504 | 0.3149434 | 0.0000000 | 630.7678504 | ||||||
cm-1 | 224.4 | 288.2 | -63.8 | ||||||||
eV | -17155.496 | 0.028 | -17155.468 | -17164.066 | 0.036 | -17164.030 | 8.570 | -0.008 | 8.562 | 0.000 | 17164.066 |