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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 | -131.5346100 | -131.9324959 | 0.3978860 | 0.0000000 | 131.9324959 | ||||||
cm-1 | 8821.6 | 9628.4 | -806.8 | ||||||||
eV | -3579.239 | 1.094 | -3578.145 | -3590.066 | 1.194 | -3588.872 | 10.827 | -0.100 | 10.727 | 0.000 | 3590.066 |