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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 | -94.2298108 | -94.5975155 | 0.3677047 | 0.0000000 | 94.5975155 | ||||||
cm-1 | 7999.2 | 8830.2 | -831.0 | ||||||||
eV | -2564.124 | 0.992 | -2563.132 | -2574.129 | 1.095 | -2573.035 | 10.006 | -0.103 | 9.903 | 0.000 | 2574.129 |