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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 | -169.9130168 | -170.3237951 | 0.4107783 | 0.0000000 | 170.3237951 | ||||||
cm-1 | 10620.1 | 10539.4 | 80.8 | ||||||||
eV | -4623.568 | 1.317 | -4622.252 | -4634.746 | 1.307 | -4633.439 | 11.178 | 0.010 | 11.188 | 0.000 | 4634.746 |