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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -99.6885942 | -100.2543346 | 0.5657404 | 0.0000000 | 100.2543346 | ||||||
cm-1 | 1431.1 | 1954.3 | -523.2 | ||||||||
eV | -2712.665 | 0.177 | -2712.487 | -2728.059 | 0.242 | -2727.817 | 15.395 | -0.065 | 15.330 | 0.000 | 2728.059 |