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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 | -94.0467653 | -94.4131741 | 0.3664089 | 0.0000000 | 94.4131741 | ||||||
cm-1 | 7844.1 | 8413.2 | -569.1 | ||||||||
eV | -2559.143 | 0.973 | -2558.170 | -2569.113 | 1.043 | -2568.070 | 9.970 | -0.071 | 9.900 | 0.000 | 2569.113 |