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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 | -958.4155197 | -958.7124384 | 0.2969187 | 0.0000000 | 958.7124384 | ||||||
cm-1 | 3683.3 | 3333.6 | 349.7 | ||||||||
eV | -26079.813 | 0.457 | -26079.356 | -26087.892 | 0.413 | -26087.479 | 8.080 | 0.043 | 8.123 | 0.000 | 26087.892 |