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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 | -162.7355994 | -163.1341051 | 0.3985057 | 0.0000000 | 163.1341051 | ||||||
cm-1 | 1447.1 | 1758.8 | -311.7 | ||||||||
eV | -4428.261 | 0.179 | -4428.081 | -4439.105 | 0.218 | -4438.887 | 10.844 | -0.039 | 10.805 | 0.000 | 4439.105 |