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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 | -92.1804260 | -92.7368681 | 0.5564421 | 0.0000000 | 92.7368681 | ||||||
cm-1 | 1005.2 | 1039.8 | -34.6 | ||||||||
eV | -2508.357 | 0.125 | -2508.232 | -2523.499 | 0.129 | -2523.370 | 15.142 | -0.004 | 15.137 | 0.000 | 2523.499 |