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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 | -534.7451654 | -535.1357686 | 0.3906032 | 0.0000000 | 535.1357686 | ||||||
cm-1 | 528.5 | 401.9 | 126.6 | ||||||||
eV | -14551.156 | 0.066 | -14551.090 | -14561.785 | 0.050 | -14561.735 | 10.629 | 0.016 | 10.645 | 0.000 | 14561.785 |