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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 | -474.4233425 | -474.7436034 | 0.3202609 | 0.0000000 | 474.7436034 | ||||||
cm-1 | 484.3 | 400.6 | 83.7 | ||||||||
eV | -12909.716 | 0.060 | -12909.656 | -12918.430 | 0.050 | -12918.381 | 8.715 | 0.010 | 8.725 | 0.000 | 12918.430 |