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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 | -15.5023661 | -15.9209301 | 0.4185640 | 0.0000000 | 15.9209301 | ||||||
cm-1 | 1805.8 | 2753.2 | -947.5 | ||||||||
eV | -421.841 | 0.224 | -421.617 | -433.231 | 0.341 | -432.889 | 11.390 | -0.117 | 11.272 | 0.000 | 433.231 |