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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 | -129.4369409 | -129.7911518 | 0.3542109 | 0.0000000 | 129.7911518 | ||||||
cm-1 | 2827.9 | 3023.0 | -195.1 | ||||||||
eV | -3522.158 | 0.351 | -3521.808 | -3531.797 | 0.375 | -3531.422 | 9.639 | -0.024 | 9.614 | 0.000 | 3531.797 |