![]() |
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 | -112.6616848 | -113.1739462 | 0.5122614 | 0.0000000 | 113.1739462 | ||||||
cm-1 | 1104.0 | 1066.6 | 37.4 | ||||||||
eV | -3065.680 | 0.137 | -3065.543 | -3079.620 | 0.132 | -3079.487 | 13.939 | 0.005 | 13.944 | 0.000 | 3079.620 |