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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 | -915.4850957 | -915.9101117 | 0.4250160 | 0.0000000 | 915.9101117 | ||||||
cm-1 | 227.9 | 220.3 | 7.6 | ||||||||
eV | -24911.616 | 0.028 | -24911.588 | -24923.182 | 0.027 | -24923.154 | 11.565 | 0.001 | 11.566 | 0.000 | 24923.182 |