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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 | -130.0975331 | -130.4670059 | 0.3694728 | 0.0000000 | 130.4670059 | ||||||
cm-1 | 2941.3 | 2986.9 | -45.6 | ||||||||
eV | -3540.134 | 0.365 | -3539.769 | -3550.188 | 0.370 | -3549.817 | 10.054 | -0.006 | 10.048 | 0.000 | 3550.188 |