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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 | -136.7322141 | -136.9864985 | 0.2542844 | 0.0000000 | 136.9864985 | ||||||
cm-1 | 5239.0 | 5160.3 | 78.7 | ||||||||
eV | -3720.673 | 0.650 | -3720.023 | -3727.592 | 0.640 | -3726.952 | 6.919 | 0.010 | 6.929 | 0.000 | 3727.592 |