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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 | -2400.1513948 | -2400.4911770 | 0.3397822 | 0.0000000 | 2400.4911770 | ||||||
cm-1 | 1123.7 | 1169.9 | -46.1 | ||||||||
eV | -65311.441 | 0.139 | -65311.302 | -65320.687 | 0.145 | -65320.542 | 9.246 | -0.006 | 9.240 | 0.000 | 65320.687 |