![]() |
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 | -2858.5403825 | -2858.7946420 | 0.2542595 | 0.0000000 | 2858.7946420 | ||||||
cm-1 | 238.9 | 184.3 | 54.6 | ||||||||
eV | -77784.840 | 0.030 | -77784.810 | -77791.758 | 0.023 | -77791.736 | 6.919 | 0.007 | 6.926 | 0.000 | 77791.758 |