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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 | -94.2245034 | -94.5893572 | 0.3648539 | 0.0000000 | 94.5893572 | ||||||
cm-1 | 7965.3 | 8781.3 | -816.0 | ||||||||
eV | -2563.979 | 0.988 | -2562.992 | -2573.907 | 1.089 | -2572.819 | 9.928 | -0.101 | 9.827 | 0.000 | 2573.907 |