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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 | -890.1322050 | -890.4937529 | 0.3615479 | 0.0000000 | 890.4937529 | ||||||
cm-1 | 3126.2 | 3013.4 | 112.8 | ||||||||
eV | -24221.729 | 0.388 | -24221.342 | -24231.567 | 0.374 | -24231.194 | 9.838 | 0.014 | 9.852 | 0.000 | 24231.567 |