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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 | -129.7866492 | -130.1438314 | 0.3571822 | 0.0000000 | 130.1438314 | ||||||
cm-1 | 3765.0 | 3077.0 | 688.0 | ||||||||
eV | -3531.674 | 0.467 | -3531.208 | -3541.394 | 0.382 | -3541.012 | 9.719 | 0.085 | 9.805 | 0.000 | 3541.394 |