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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 | -2690.7090836 | -2691.0816978 | 0.3726142 | 0.0000000 | 2691.0816978 | ||||||
cm-1 | 265.0 | 275.8 | -10.8 | ||||||||
eV | -73217.918 | 0.033 | -73217.885 | -73228.057 | 0.034 | -73228.023 | 10.139 | -0.001 | 10.138 | 0.000 | 73228.057 |