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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 | -288.1766351 | -288.4734003 | 0.2967652 | 0.0000000 | 288.4734003 | ||||||
cm-1 | 981.4 | 923.1 | 58.3 | ||||||||
eV | -7841.685 | 0.122 | -7841.563 | -7849.760 | 0.114 | -7849.646 | 8.075 | 0.007 | 8.083 | 0.000 | 7849.760 |