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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 | -353.2269022 | -353.6802171 | 0.4533149 | 0.0000000 | 353.6802171 | ||||||
cm-1 | 2579.5 | 2254.3 | 325.2 | ||||||||
eV | -9611.793 | 0.320 | -9611.473 | -9624.128 | 0.280 | -9623.849 | 12.335 | 0.040 | 12.376 | 0.000 | 9624.128 |