![]() |
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 | -3033.9874340 | -3034.3930161 | 0.4055820 | 0.0000000 | 3034.3930161 | ||||||
cm-1 | 250.1 | 216.0 | 34.1 | ||||||||
eV | -82558.997 | 0.031 | -82558.966 | -82570.033 | 0.027 | -82570.006 | 11.036 | 0.004 | 11.041 | 0.000 | 82570.033 |