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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 | -237.4379139 | -237.7559010 | 0.3179870 | 0.0000000 | 237.7559010 | ||||||
cm-1 | 4434.5 | 4046.5 | 388.0 | ||||||||
eV | -6461.014 | 0.550 | -6460.464 | -6469.667 | 0.502 | -6469.165 | 8.653 | 0.048 | 8.701 | 0.000 | 6469.667 |