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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 | -94.1606171 | -94.5223564 | 0.3617393 | 0.0000000 | 94.5223564 | ||||||
cm-1 | 7660.0 | 8468.3 | -808.3 | ||||||||
eV | -2562.241 | 0.950 | -2561.291 | -2572.084 | 1.050 | -2571.034 | 9.843 | -0.100 | 9.743 | 0.000 | 2572.084 |