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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 | -5144.9923133 | -5145.3805110 | 0.3881977 | 0.0000000 | 5145.3805110 | ||||||
cm-1 | 180.1 | 156.3 | 23.8 | ||||||||
eV | -140002.361 | 0.022 | -140002.338 | -140012.924 | 0.019 | -140012.905 | 10.563 | 0.003 | 10.566 | 0.000 | 140012.924 |