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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 | -5148.0246329 | -5148.4143508 | 0.3897178 | 0.0000000 | 5148.4143508 | ||||||
cm-1 | 184.3 | 159.6 | 24.7 | ||||||||
eV | -140084.874 | 0.023 | -140084.852 | -140095.479 | 0.020 | -140095.459 | 10.605 | 0.003 | 10.608 | 0.000 | 140095.479 |