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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 | -94.2497731 | -94.6055073 | 0.3557343 | 0.0000000 | 94.6055073 | ||||||
cm-1 | 7645.0 | 8420.4 | -775.3 | ||||||||
eV | -2564.667 | 0.948 | -2563.719 | -2574.347 | 1.044 | -2573.303 | 9.680 | -0.096 | 9.584 | 0.000 | 2574.347 |