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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 | -243.3226760 | -243.6892992 | 0.3666231 | 0.0000000 | 243.6892992 | ||||||
cm-1 | 2953.4 | 3968.9 | -1015.4 | ||||||||
eV | -6621.147 | 0.366 | -6620.781 | -6631.123 | 0.492 | -6630.631 | 9.976 | -0.126 | 9.850 | 0.000 | 6631.123 |