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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 | -113.0578536 | -113.4314183 | 0.3735646 | 0.0000000 | 113.4314183 | ||||||
cm-1 | 5166.9 | 5585.4 | -418.6 | ||||||||
eV | -3076.461 | 0.641 | -3075.820 | -3086.626 | 0.693 | -3085.933 | 10.165 | -0.052 | 10.113 | 0.000 | 3086.626 |