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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 | -130.1017861 | -130.4734692 | 0.3716831 | 0.0000000 | 130.4734692 | ||||||
cm-1 | 2887.7 | 2956.7 | -69.0 | ||||||||
eV | -3540.250 | 0.358 | -3539.892 | -3550.364 | 0.367 | -3549.997 | 10.114 | -0.009 | 10.105 | 0.000 | 3550.364 |