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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 | -490.5372699 | -490.9057336 | 0.3684637 | 0.0000000 | 490.9057336 | ||||||
cm-1 | 1496.2 | 1456.2 | 40.0 | ||||||||
eV | -13348.198 | 0.186 | -13348.012 | -13358.224 | 0.181 | -13358.044 | 10.026 | 0.005 | 10.031 | 0.000 | 13358.224 |