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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 | -15.4460097 | -15.8596514 | 0.4136417 | 0.0000000 | 15.8596514 | ||||||
cm-1 | 1779.6 | 2806.6 | -1027.0 | ||||||||
eV | -420.307 | 0.221 | -420.087 | -431.563 | 0.348 | -431.215 | 11.256 | -0.127 | 11.128 | 0.000 | 431.563 |