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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 | -170.1064069 | -170.5003620 | 0.3939551 | 0.0000000 | 170.5003620 | ||||||
cm-1 | 10333.1 | 10694.0 | -360.9 | ||||||||
eV | -4628.831 | 1.281 | -4627.550 | -4639.551 | 1.326 | -4638.225 | 10.720 | -0.045 | 10.675 | 0.000 | 4639.551 |