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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 | -138.6473542 | -138.9779907 | 0.3306365 | 0.0000000 | 138.9779907 | ||||||
cm-1 | 5711.4 | 5211.9 | 499.5 | ||||||||
eV | -3772.786 | 0.708 | -3772.078 | -3781.783 | 0.646 | -3781.137 | 8.997 | 0.062 | 9.059 | 0.000 | 3781.783 |