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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 | -174.8015195 | -175.2837967 | 0.4822772 | 0.0000000 | 175.2837967 | ||||||
cm-1 | 1454.0 | 1591.7 | -137.7 | ||||||||
eV | -4756.591 | 0.180 | -4756.411 | -4769.715 | 0.197 | -4769.517 | 13.123 | -0.017 | 13.106 | 0.000 | 4769.715 |