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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 | -94.1488467 | -94.5154785 | 0.3666318 | 0.0000000 | 94.5154785 | ||||||
cm-1 | 7688.2 | 8439.5 | -751.4 | ||||||||
eV | -2561.920 | 0.953 | -2560.967 | -2571.897 | 1.046 | -2570.851 | 9.977 | -0.093 | 9.883 | 0.000 | 2571.897 |