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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 | -702.0446014 | -702.3791088 | 0.3345074 | 0.0000000 | 702.3791088 | ||||||
cm-1 | 282.4 | 225.4 | 57.0 | ||||||||
eV | -19103.605 | 0.035 | -19103.570 | -19112.708 | 0.028 | -19112.680 | 9.102 | 0.007 | 9.109 | 0.000 | 19112.708 |