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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 | -130.0114489 | -130.3750929 | 0.3636441 | 0.0000000 | 130.3750929 | ||||||
cm-1 | 2847.5 | 2844.2 | 3.3 | ||||||||
eV | -3537.791 | 0.353 | -3537.438 | -3547.687 | 0.353 | -3547.334 | 9.895 | 0.000 | 9.896 | 0.000 | 3547.687 |