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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 | -151.1279367 | -151.5152613 | 0.3873246 | 0.0000000 | 151.5152613 | ||||||
cm-1 | 6057.6 | 5966.4 | 91.3 | ||||||||
eV | -4112.400 | 0.751 | -4111.649 | -4122.940 | 0.740 | -4122.200 | 10.540 | 0.011 | 10.551 | 0.000 | 4122.940 |