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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 | -259.6186166 | -259.8880409 | 0.2694243 | 0.0000000 | 259.8880409 | ||||||
cm-1 | 93.5 | 289.5 | -196.0 | ||||||||
eV | -7064.582 | 0.012 | -7064.570 | -7071.913 | 0.036 | -7071.877 | 7.331 | -0.024 | 7.307 | 0.000 | 7071.913 |