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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 | -94.2341077 | -94.5988247 | 0.3647170 | 0.0000000 | 94.5988247 | ||||||
cm-1 | 7642.0 | 8431.3 | -789.3 | ||||||||
eV | -2564.240 | 0.947 | -2563.293 | -2574.165 | 1.045 | -2573.120 | 9.924 | -0.098 | 9.827 | 0.000 | 2574.165 |