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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 | -322.4858476 | -323.0366934 | 0.5508458 | 0.0000000 | 323.0366934 | ||||||
cm-1 | 2161.9 | 2689.3 | -527.5 | ||||||||
eV | -8775.286 | 0.268 | -8775.018 | -8790.275 | 0.333 | -8789.942 | 14.989 | -0.065 | 14.924 | 0.000 | 8790.275 |