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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 | -2052.9963214 | -2053.1798065 | 0.1834851 | 0.0000000 | 2053.1798065 | ||||||
cm-1 | 1064.3 | 1038.4 | 25.9 | ||||||||
eV | -55864.871 | 0.132 | -55864.739 | -55869.864 | 0.129 | -55869.735 | 4.993 | 0.003 | 4.996 | 0.000 | 55869.864 |