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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 | -547.2540162 | -547.6945142 | 0.4404980 | 0.0000000 | 547.6945142 | ||||||
cm-1 | 1190.9 | 1404.1 | -213.3 | ||||||||
eV | -14891.539 | 0.148 | -14891.391 | -14903.526 | 0.174 | -14903.352 | 11.987 | -0.026 | 11.960 | 0.000 | 14903.526 |