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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 | -294.5726324 | -294.6869178 | 0.1142854 | 0.0000000 | 294.6869178 | ||||||
cm-1 | 438.9 | 406.6 | 32.3 | ||||||||
eV | -8015.729 | 0.054 | -8015.675 | -8018.839 | 0.050 | -8018.788 | 3.110 | 0.004 | 3.114 | 0.000 | 8018.839 |