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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 | -894.1730908 | -894.5219998 | 0.3489089 | -894.0875613 | 0.4344385 | ||||||
cm-1 | 3908.9 | 3436.1 | 472.8 | ||||||||
eV | -24331.687 | 0.485 | -24331.203 | -24341.182 | 0.426 | -24340.755 | 9.494 | 0.059 | 9.553 | -24329.360 | 11.822 |