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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 | -169.9205249 | -170.3095839 | 0.3890590 | 0.0000000 | 170.3095839 | ||||||
cm-1 | 10550.4 | 10663.5 | -113.1 | ||||||||
eV | -4623.773 | 1.308 | -4622.465 | -4634.359 | 1.322 | -4633.037 | 10.587 | -0.014 | 10.573 | 0.000 | 4634.359 |