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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 | -243.3380073 | -243.7084682 | 0.3704609 | 0.0000000 | 243.7084682 | ||||||
cm-1 | 2867.9 | 3871.9 | -1004.0 | ||||||||
eV | -6621.564 | 0.356 | -6621.208 | -6631.645 | 0.480 | -6631.165 | 10.081 | -0.124 | 9.956 | 0.000 | 6631.645 |