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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 | -702.3393462 | -702.6759965 | 0.3366503 | 0.0000000 | 702.6759965 | ||||||
cm-1 | 282.2 | 221.4 | 60.7 | ||||||||
eV | -19111.626 | 0.035 | -19111.591 | -19120.786 | 0.027 | -19120.759 | 9.161 | 0.008 | 9.168 | 0.000 | 19120.786 |