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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 | -958.4071282 | -958.7096478 | 0.3025196 | 0.0000000 | 958.7096478 | ||||||
cm-1 | 3702.4 | 3320.2 | 382.3 | ||||||||
eV | -26079.584 | 0.459 | -26079.125 | -26087.816 | 0.412 | -26087.405 | 8.232 | 0.047 | 8.279 | 0.000 | 26087.816 |