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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 | -2859.0631792 | -2859.3232978 | 0.2601186 | 0.0000000 | 2859.3232978 | ||||||
cm-1 | 264.7 | 210.0 | 54.7 | ||||||||
eV | -77799.066 | 0.033 | -77799.033 | -77806.144 | 0.026 | -77806.118 | 7.078 | 0.007 | 7.085 | 0.000 | 77806.144 |