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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 | -93.6216508 | -93.9600705 | 0.3384197 | 0.0000000 | 93.9600705 | ||||||
cm-1 | 8028.0 | 8762.9 | -734.9 | ||||||||
eV | -2547.575 | 0.995 | -2546.579 | -2556.784 | 1.086 | -2555.697 | 9.209 | -0.091 | 9.118 | 0.000 | 2556.784 |