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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 | -243.2767954 | -243.5358012 | 0.2590057 | 0.0000000 | 243.5358012 | ||||||
cm-1 | 2476.6 | 2170.3 | 306.3 | ||||||||
eV | -6619.898 | 0.307 | -6619.591 | -6626.946 | 0.269 | -6626.677 | 7.048 | 0.038 | 7.086 | 0.000 | 6626.946 |