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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 | -2861.6401775 | -2861.9019112 | 0.2617337 | 0.0000000 | 2861.9019112 | ||||||
cm-1 | 264.2 | 208.4 | 55.8 | ||||||||
eV | -77869.189 | 0.033 | -77869.157 | -77876.311 | 0.026 | -77876.286 | 7.122 | 0.007 | 7.129 | 0.000 | 77876.311 |