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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 | -797.1725833 | -797.5130261 | 0.3404428 | 0.0000000 | 797.5130261 | ||||||
cm-1 | 3677.4 | 3606.0 | 71.4 | ||||||||
eV | -21692.169 | 0.456 | -21691.713 | -21701.433 | 0.447 | -21700.986 | 9.264 | 0.009 | 9.273 | 0.000 | 21701.433 |