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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 | -2861.5465755 | -2861.8081013 | 0.2615258 | 0.0000000 | 2861.8081013 | ||||||
cm-1 | 261.8 | 206.0 | 55.8 | ||||||||
eV | -77866.642 | 0.032 | -77866.610 | -77873.759 | 0.026 | -77873.733 | 7.116 | 0.007 | 7.123 | 0.000 | 77873.759 |