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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 | -2861.2970175 | -2861.5601766 | 0.2631591 | 0.0000000 | 2861.5601766 | ||||||
cm-1 | 245.3 | 193.5 | 51.8 | ||||||||
eV | -77859.851 | 0.030 | -77859.821 | -77867.012 | 0.024 | -77866.988 | 7.161 | 0.006 | 7.167 | 0.000 | 77867.012 |