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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 | -94.0143084 | -94.3651186 | 0.3508102 | 0.0000000 | 94.3651186 | ||||||
cm-1 | 7729.2 | 8437.8 | -708.6 | ||||||||
eV | -2558.259 | 0.958 | -2557.301 | -2567.805 | 1.046 | -2566.759 | 9.546 | -0.088 | 9.458 | 0.000 | 2567.805 |