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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 | -1053.4465256 | -1053.9716944 | 0.5251688 | 0.0000000 | 1053.9716944 | ||||||
cm-1 | 127.9 | 6.2 | 121.7 | ||||||||
eV | -28665.738 | 0.016 | -28665.722 | -28680.028 | 0.001 | -28680.028 | 14.291 | 0.015 | 14.306 | 0.000 | 28680.028 |