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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 | -94.1106073 | -94.4756449 | 0.3650376 | 0.0000000 | 94.4756449 | ||||||
cm-1 | 7992.9 | 8755.5 | -762.6 | ||||||||
eV | -2560.880 | 0.991 | -2559.889 | -2570.813 | 1.086 | -2569.727 | 9.933 | -0.095 | 9.839 | 0.000 | 2570.813 |