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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 | -94.0333030 | -94.4034498 | 0.3701468 | 0.0000000 | 94.4034498 | ||||||
cm-1 | 8139.6 | 8681.5 | -541.9 | ||||||||
eV | -2558.776 | 1.009 | -2557.767 | -2568.849 | 1.076 | -2567.772 | 10.072 | -0.067 | 10.005 | 0.000 | 2568.849 |