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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 | -170.3813963 | -170.7701319 | 0.3887356 | 0.0000000 | 170.7701319 | ||||||
cm-1 | 10340.7 | 10714.7 | -374.0 | ||||||||
eV | -4636.314 | 1.282 | -4635.031 | -4646.892 | 1.328 | -4645.563 | 10.578 | -0.046 | 10.532 | 0.000 | 4646.892 |