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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 | -797.2084039 | -797.5413035 | 0.3328995 | 0.0000000 | 797.5413035 | ||||||
cm-1 | 4166.8 | 3896.5 | 270.4 | ||||||||
eV | -21693.144 | 0.517 | -21692.627 | -21702.203 | 0.483 | -21701.719 | 9.059 | 0.034 | 9.092 | 0.000 | 21702.203 |