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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 | -130.0499741 | -130.4129578 | 0.3629838 | 0.0000000 | 130.4129578 | ||||||
cm-1 | 3006.8 | 3052.2 | -45.4 | ||||||||
eV | -3538.840 | 0.373 | -3538.467 | -3548.717 | 0.378 | -3548.339 | 9.877 | -0.006 | 9.872 | 0.000 | 3548.717 |