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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 | -958.4350680 | -958.7353001 | 0.3002321 | 0.0000000 | 958.7353001 | ||||||
cm-1 | 3692.8 | 3335.0 | 357.8 | ||||||||
eV | -26080.345 | 0.458 | -26079.887 | -26088.514 | 0.413 | -26088.101 | 8.170 | 0.044 | 8.214 | 0.000 | 26088.514 |