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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 | -539.3648414 | -539.6903914 | 0.3255500 | 0.0000000 | 539.6903914 | ||||||
cm-1 | 1208.2 | 991.6 | 216.5 | ||||||||
eV | -14676.864 | 0.150 | -14676.714 | -14685.722 | 0.123 | -14685.599 | 8.859 | 0.027 | 8.886 | 0.000 | 14685.722 |