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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 | -75.3255341 | -75.7641566 | 0.4386225 | 0.0000000 | 75.7641566 | ||||||
cm-1 | 646.0 | 842.8 | -196.9 | ||||||||
eV | -2049.712 | 0.080 | -2049.632 | -2061.648 | 0.104 | -2061.543 | 11.936 | -0.024 | 11.911 | 0.000 | 2061.648 |