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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 | -93.9891108 | -94.3628782 | 0.3737674 | 0.0000000 | 94.3628782 | ||||||
cm-1 | 7901.6 | 8416.7 | -515.2 | ||||||||
eV | -2557.574 | 0.980 | -2556.594 | -2567.745 | 1.044 | -2566.701 | 10.171 | -0.064 | 10.107 | 0.000 | 2567.745 |