![]() |
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 | -61.8690644 | -62.1187255 | 0.2496611 | 0.0000000 | 62.1187255 | ||||||
cm-1 | 94.8 | 307.9 | -213.1 | ||||||||
eV | -1683.543 | 0.012 | -1683.531 | -1690.336 | 0.038 | -1690.298 | 6.794 | -0.026 | 6.767 | 0.000 | 1690.336 |