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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 | -243.3569590 | -243.7386356 | 0.3816766 | 0.0000000 | 243.7386356 | ||||||
cm-1 | 3052.1 | 4039.9 | -987.8 | ||||||||
eV | -6622.080 | 0.378 | -6621.701 | -6632.466 | 0.501 | -6631.965 | 10.386 | -0.122 | 10.263 | 0.000 | 6632.466 |