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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 | -958.5272164 | -958.8263278 | 0.2991114 | 0.0000000 | 958.8263278 | ||||||
cm-1 | 3690.0 | 3315.9 | 374.1 | ||||||||
eV | -26082.852 | 0.458 | -26082.395 | -26090.991 | 0.411 | -26090.580 | 8.139 | 0.046 | 8.186 | 0.000 | 26090.991 |