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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 | -170.1142061 | -170.5100786 | 0.3958725 | 0.0000000 | 170.5100786 | ||||||
cm-1 | 10368.0 | 10742.3 | -374.3 | ||||||||
eV | -4629.043 | 1.285 | -4627.757 | -4639.815 | 1.332 | -4638.483 | 10.772 | -0.046 | 10.726 | 0.000 | 4639.815 |