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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 | -94.1878819 | -94.5454322 | 0.3575503 | 0.0000000 | 94.5454322 | ||||||
cm-1 | 7658.1 | 8455.2 | -797.1 | ||||||||
eV | -2562.983 | 0.949 | -2562.033 | -2572.712 | 1.048 | -2571.664 | 9.729 | -0.099 | 9.631 | 0.000 | 2572.712 |