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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 | -958.6813113 | -958.9900791 | 0.3087678 | 0.0000000 | 958.9900791 | ||||||
cm-1 | 3722.6 | 3336.7 | 385.9 | ||||||||
eV | -26087.045 | 0.462 | -26086.584 | -26095.447 | 0.414 | -26095.033 | 8.402 | 0.048 | 8.450 | 0.000 | 26095.447 |