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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 | -2858.9404403 | -2859.1988486 | 0.2584083 | 0.0000000 | 2859.1988486 | ||||||
cm-1 | 278.2 | 221.7 | 56.6 | ||||||||
eV | -77795.726 | 0.034 | -77795.691 | -77802.757 | 0.027 | -77802.730 | 7.032 | 0.007 | 7.039 | 0.000 | 77802.757 |