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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 | -130.0596316 | -130.4246108 | 0.3649793 | 0.0000000 | 130.4246108 | ||||||
cm-1 | 2847.7 | 2929.1 | -81.4 | ||||||||
eV | -3539.103 | 0.353 | -3538.749 | -3549.034 | 0.363 | -3548.671 | 9.932 | -0.010 | 9.921 | 0.000 | 3549.034 |