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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 | -499.1214746 | -499.4434926 | 0.3220180 | 0.0000000 | 499.4434926 | ||||||
cm-1 | 5310.5 | 4749.9 | 560.6 | ||||||||
eV | -13581.786 | 0.658 | -13581.128 | -13590.549 | 0.589 | -13589.960 | 8.763 | 0.070 | 8.832 | 0.000 | 13590.549 |