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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 | -243.3180765 | -243.6893290 | 0.3712525 | 0.0000000 | 243.6893290 | ||||||
cm-1 | 2799.2 | 3870.7 | -1071.5 | ||||||||
eV | -6621.022 | 0.347 | -6620.675 | -6631.124 | 0.480 | -6630.644 | 10.102 | -0.133 | 9.969 | 0.000 | 6631.124 |