![]() |
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 | -745.6487411 | -745.9372679 | 0.2885268 | 0.0000000 | 745.9372679 | ||||||
cm-1 | 256.6 | 209.6 | 47.0 | ||||||||
eV | -20290.134 | 0.032 | -20290.102 | -20297.985 | 0.026 | -20297.959 | 7.851 | 0.006 | 7.857 | 0.000 | 20297.985 |