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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 | -94.1493465 | -94.5143526 | 0.3650061 | 0.0000000 | 94.5143526 | ||||||
cm-1 | 7997.5 | 8762.6 | -765.1 | ||||||||
eV | -2561.934 | 0.992 | -2560.942 | -2571.866 | 1.086 | -2570.780 | 9.932 | -0.095 | 9.837 | 0.000 | 2571.866 |