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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 | -2537.1351610 | -2537.5247800 | 0.3896190 | 0.0000000 | 2537.5247800 | ||||||
cm-1 | 1072.5 | 1130.8 | -58.2 | ||||||||
eV | -69038.959 | 0.133 | -69038.826 | -69049.561 | 0.140 | -69049.421 | 10.602 | -0.007 | 10.595 | 0.000 | 69049.561 |