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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 | -91.5331411 | -92.0894821 | 0.5563410 | 0.0000000 | 92.0894821 | ||||||
cm-1 | 983.9 | 1019.0 | -35.2 | ||||||||
eV | -2490.743 | 0.122 | -2490.621 | -2505.882 | 0.126 | -2505.756 | 15.139 | -0.004 | 15.134 | 0.000 | 2505.882 |