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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 | -404.8648153 | -405.1306414 | 0.2658260 | 0.0000000 | 405.1306414 | ||||||
cm-1 | 174.3 | 281.2 | -106.9 | ||||||||
eV | -11016.932 | 0.022 | -11016.910 | -11024.165 | 0.035 | -11024.131 | 7.233 | -0.013 | 7.220 | 0.000 | 11024.165 |