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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 | -94.2600123 | -94.6153251 | 0.3553128 | 0.0000000 | 94.6153251 | ||||||
cm-1 | 7659.6 | 8449.6 | -790.0 | ||||||||
eV | -2564.945 | 0.950 | -2563.996 | -2574.614 | 1.048 | -2573.566 | 9.669 | -0.098 | 9.571 | 0.000 | 2574.614 |