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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 | -15.4871719 | -15.9130621 | 0.4258902 | 0.0000000 | 15.9130621 | ||||||
cm-1 | 1797.5 | 2800.0 | -1002.5 | ||||||||
eV | -421.427 | 0.223 | -421.205 | -433.016 | 0.347 | -432.669 | 11.589 | -0.124 | 11.465 | 0.000 | 433.016 |