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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 | -2862.9802514 | -2863.2516824 | 0.2714310 | 0.0000000 | 2863.2516824 | ||||||
cm-1 | 254.7 | 199.5 | 55.3 | ||||||||
eV | -77905.655 | 0.032 | -77905.623 | -77913.041 | 0.025 | -77913.016 | 7.386 | 0.007 | 7.393 | 0.000 | 77913.041 |