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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 | -957.5553837 | -957.8584346 | 0.3030509 | 0.0000000 | 957.8584346 | ||||||
cm-1 | 3722.2 | 3370.0 | 352.2 | ||||||||
eV | -26056.407 | 0.461 | -26055.946 | -26064.654 | 0.418 | -26064.236 | 8.246 | 0.044 | 8.290 | 0.000 | 26064.654 |