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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 | -1044.7600605 | -1045.0252848 | 0.2652243 | 0.0000000 | 1045.0252848 | ||||||
cm-1 | 893.4 | 813.1 | 80.3 | ||||||||
eV | -28429.367 | 0.111 | -28429.256 | -28436.584 | 0.101 | -28436.483 | 7.217 | 0.010 | 7.227 | 0.000 | 28436.584 |