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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 | -75.8739975 | -76.3322972 | 0.4582997 | 0.0000000 | 76.3322972 | ||||||
cm-1 | 4009.7 | 4550.1 | -540.4 | ||||||||
eV | -2064.636 | 0.497 | -2064.139 | -2077.107 | 0.564 | -2076.543 | 12.471 | -0.067 | 12.404 | 0.000 | 2077.107 |