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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 | -2861.5467861 | -2861.8115884 | 0.2648023 | 0.0000000 | 2861.8115884 | ||||||
cm-1 | 260.7 | 204.9 | 55.8 | ||||||||
eV | -77866.648 | 0.032 | -77866.616 | -77873.854 | 0.025 | -77873.828 | 7.206 | 0.007 | 7.213 | 0.000 | 77873.854 |