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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 | -94.1451832 | -94.5172304 | 0.3720472 | 0.0000000 | 94.5172304 | ||||||
cm-1 | 8163.0 | 8759.4 | -596.4 | ||||||||
eV | -2561.821 | 1.012 | -2560.809 | -2571.945 | 1.086 | -2570.859 | 10.124 | -0.074 | 10.050 | 0.000 | 2571.945 |