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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 | -623.4685869 | -623.9249971 | 0.4564102 | 0.0000000 | 623.9249971 | ||||||
cm-1 | 1856.4 | 2542.7 | -686.3 | ||||||||
eV | -16965.443 | 0.230 | -16965.213 | -16977.863 | 0.315 | -16977.547 | 12.420 | -0.085 | 12.334 | 0.000 | 16977.863 |