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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 | -587.6646182 | -587.9836769 | 0.3190587 | 0.0000000 | 587.9836769 | ||||||
cm-1 | 2012.6 | 1808.1 | 204.5 | ||||||||
eV | -15991.168 | 0.250 | -15990.918 | -15999.850 | 0.224 | -15999.625 | 8.682 | 0.025 | 8.707 | 0.000 | 15999.850 |