![]() |
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 | -75.5189352 | -75.9138069 | 0.3948717 | 0.0000000 | 75.9138069 | ||||||
cm-1 | 644.2 | 903.0 | -258.8 | ||||||||
eV | -2054.975 | 0.080 | -2054.895 | -2065.720 | 0.112 | -2065.608 | 10.745 | -0.032 | 10.713 | 0.000 | 2065.720 |