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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 | -499.7133540 | -500.1197456 | 0.4063916 | 0.0000000 | 500.1197456 | ||||||
cm-1 | 6998.8 | 8004.0 | -1005.2 | ||||||||
eV | -13597.892 | 0.868 | -13597.024 | -13608.950 | 0.992 | -13607.958 | 11.058 | -0.125 | 10.934 | 0.000 | 13608.950 |