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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 | -94.2474181 | -94.6081850 | 0.3607669 | 0.0000000 | 94.6081850 | ||||||
cm-1 | 7655.3 | 8423.7 | -768.4 | ||||||||
eV | -2564.603 | 0.949 | -2563.654 | -2574.420 | 1.044 | -2573.375 | 9.817 | -0.095 | 9.722 | 0.000 | 2574.420 |