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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 | -312.5237975 | -313.0026991 | 0.4789016 | 0.0000000 | 313.0026991 | ||||||
cm-1 | 3128.7 | 3203.1 | -74.4 | ||||||||
eV | -8504.205 | 0.388 | -8503.817 | -8517.237 | 0.397 | -8516.839 | 13.032 | -0.009 | 13.022 | 0.000 | 8517.237 |