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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 | -75.9813329 | -76.5122766 | 0.5309437 | 0.0000000 | 76.5122766 | ||||||
cm-1 | 3432.6 | 3053.9 | 378.7 | ||||||||
eV | -2067.557 | 0.426 | -2067.132 | -2082.005 | 0.379 | -2081.626 | 14.448 | 0.047 | 14.495 | 0.000 | 2082.005 |