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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 | -399.0483451 | -399.2826287 | 0.2342836 | 0.0000000 | 399.2826287 | ||||||
cm-1 | 104.1 | 9.8 | 94.3 | ||||||||
eV | -10858.658 | 0.013 | -10858.645 | -10865.033 | 0.001 | -10865.032 | 6.375 | 0.012 | 6.387 | 0.000 | 10865.033 |