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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 | -130.1287750 | -130.4984798 | 0.3697048 | 0.0000000 | 130.4984798 | ||||||
cm-1 | 2840.6 | 2901.2 | -60.7 | ||||||||
eV | -3540.984 | 0.352 | -3540.632 | -3551.044 | 0.360 | -3550.685 | 10.060 | -0.008 | 10.053 | 0.000 | 3551.044 |