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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 | -128.9299375 | -129.2855591 | 0.3556216 | 0.0000000 | 129.2855591 | ||||||
cm-1 | 2976.7 | 2709.3 | 267.4 | ||||||||
eV | -3508.362 | 0.369 | -3507.993 | -3518.039 | 0.336 | -3517.703 | 9.677 | 0.033 | 9.710 | 0.000 | 3518.039 |