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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 | -323.5405260 | -323.7193620 | 0.1788360 | 0.0000000 | 323.7193620 | ||||||
cm-1 | 60.5 | 78.7 | -18.2 | ||||||||
eV | -8803.985 | 0.008 | -8803.978 | -8808.852 | 0.010 | -8808.842 | 4.866 | -0.002 | 4.864 | 0.000 | 8808.852 |