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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 | -93.7031746 | -94.0473090 | 0.3441344 | 0.0000000 | 94.0473090 | ||||||
cm-1 | 7640.4 | 8369.5 | -729.1 | ||||||||
eV | -2549.793 | 0.947 | -2548.846 | -2559.157 | 1.038 | -2558.120 | 9.364 | -0.090 | 9.274 | 0.000 | 2559.157 |