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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 | -3.3254215 | -3.6907327 | 0.3653112 | 0.0000000 | 3.6907327 | ||||||
cm-1 | 2958.1 | 3892.5 | -934.3 | ||||||||
eV | -90.489 | 0.367 | -90.123 | -100.430 | 0.483 | -99.947 | 9.941 | -0.116 | 9.825 | 0.000 | 100.430 |