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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 | -392.8966944 | -393.3217996 | 0.4251051 | 0.0000000 | 393.3217996 | ||||||
cm-1 | 434.8 | 411.5 | 23.4 | ||||||||
eV | -10691.263 | 0.054 | -10691.209 | -10702.830 | 0.051 | -10702.779 | 11.568 | 0.003 | 11.571 | 0.000 | 10702.830 |