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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 | -342.1391698 | -342.5073132 | 0.3681433 | 0.0000000 | 342.5073132 | ||||||
cm-1 | 2893.4 | 2853.6 | 39.8 | ||||||||
eV | -9310.080 | 0.359 | -9309.722 | -9320.098 | 0.354 | -9319.744 | 10.018 | 0.005 | 10.023 | 0.000 | 9320.098 |