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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 | -340.2550576 | -340.6291766 | 0.3741190 | 0.0000000 | 340.6291766 | ||||||
cm-1 | 2679.9 | 2675.7 | 4.2 | ||||||||
eV | -9258.811 | 0.332 | -9258.479 | -9268.991 | 0.332 | -9268.660 | 10.180 | 0.001 | 10.181 | 0.000 | 9268.991 |