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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 | -130.1321046 | -130.4982917 | 0.3661871 | 0.0000000 | 130.4982917 | ||||||
cm-1 | 2818.1 | 2893.4 | -75.4 | ||||||||
eV | -3541.075 | 0.349 | -3540.725 | -3551.039 | 0.359 | -3550.680 | 9.964 | -0.009 | 9.955 | 0.000 | 3551.039 |