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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 | -170.0402575 | -170.4533638 | 0.4131063 | 0.0000000 | 170.4533638 | ||||||
cm-1 | 10569.9 | 10515.7 | 54.2 | ||||||||
eV | -4627.031 | 1.311 | -4625.720 | -4638.272 | 1.304 | -4636.968 | 11.241 | 0.007 | 11.248 | 0.000 | 4638.272 |