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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 | -317.2567643 | -317.6296210 | 0.3728567 | 0.0000000 | 317.6296210 | ||||||
cm-1 | 483.9 | 456.6 | 27.3 | ||||||||
eV | -8632.996 | 0.060 | -8632.936 | -8643.142 | 0.057 | -8643.085 | 10.146 | 0.003 | 10.149 | 0.000 | 8643.142 |