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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 | -16.8139762 | -17.1781325 | 0.3641564 | 0.0000000 | 17.1781325 | ||||||
cm-1 | 7880.4 | 8418.9 | -538.5 | ||||||||
eV | -457.532 | 0.977 | -456.555 | -467.441 | 1.044 | -466.397 | 9.909 | -0.067 | 9.842 | 0.000 | 467.441 |