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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 | -341.1436162 | -341.5260323 | 0.3824161 | 0.0000000 | 341.5260323 | ||||||
cm-1 | 2835.4 | 2814.6 | 20.8 | ||||||||
eV | -9282.990 | 0.352 | -9282.638 | -9293.396 | 0.349 | -9293.047 | 10.406 | 0.003 | 10.409 | 0.000 | 9293.396 |