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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 | -674.5522474 | -674.7654579 | 0.2132105 | 0.0000000 | 674.7654579 | ||||||
cm-1 | 644.6 | 565.0 | 79.6 | ||||||||
eV | -18355.500 | 0.080 | -18355.420 | -18361.302 | 0.070 | -18361.232 | 5.802 | 0.010 | 5.812 | 0.000 | 18361.302 |