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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 | -29.1394113 | -29.4665852 | 0.3271738 | 0.0000000 | 29.4665852 | ||||||
cm-1 | 869.3 | 613.9 | 255.3 | ||||||||
eV | -792.924 | 0.108 | -792.816 | -801.827 | 0.076 | -801.750 | 8.903 | 0.032 | 8.935 | 0.000 | 801.827 |