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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 | -796.9773093 | -797.3043806 | 0.3270713 | 0.0000000 | 797.3043806 | ||||||
cm-1 | 3956.9 | 3875.5 | 81.4 | ||||||||
eV | -21686.855 | 0.491 | -21686.365 | -21695.756 | 0.480 | -21695.275 | 8.900 | 0.010 | 8.910 | 0.000 | 21695.756 |