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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 | -169.9223224 | -170.3332726 | 0.4109501 | 0.0000000 | 170.3332726 | ||||||
cm-1 | 10611.5 | 10535.2 | 76.3 | ||||||||
eV | -4623.822 | 1.316 | -4622.506 | -4635.004 | 1.306 | -4633.698 | 11.183 | 0.009 | 11.192 | 0.000 | 4635.004 |