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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 | -6252.9047459 | -6253.1198300 | 0.2150840 | 0.0000000 | 6253.1198300 | ||||||
cm-1 | 4159.8 | 4473.2 | -313.5 | ||||||||
eV | -170150.191 | 0.516 | -170149.676 | -170156.044 | 0.555 | -170155.489 | 5.853 | -0.039 | 5.814 | 0.000 | 170156.044 |