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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 | -890.1262905 | -890.4899355 | 0.3636450 | 0.0000000 | 890.4899355 | ||||||
cm-1 | 3240.5 | 3124.9 | 115.6 | ||||||||
eV | -24221.568 | 0.402 | -24221.166 | -24231.463 | 0.387 | -24231.076 | 9.895 | 0.014 | 9.910 | 0.000 | 24231.463 |