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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 | -15.4963807 | -15.9227281 | 0.4263474 | 0.0000000 | 15.9227281 | ||||||
cm-1 | 1751.2 | 2794.3 | -1043.1 | ||||||||
eV | -421.678 | 0.217 | -421.461 | -433.279 | 0.346 | -432.933 | 11.602 | -0.129 | 11.472 | 0.000 | 433.279 |