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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 | -243.3745238 | -243.7613365 | 0.3868127 | 0.0000000 | 243.7613365 | ||||||
cm-1 | 2885.5 | 3820.5 | -935.0 | ||||||||
eV | -6622.558 | 0.358 | -6622.200 | -6633.083 | 0.474 | -6632.610 | 10.526 | -0.116 | 10.410 | 0.000 | 6633.083 |