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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 | -77.9525765 | -78.3199074 | 0.3673309 | 0.0000000 | 78.3199074 | ||||||
cm-1 | 10405.1 | 10727.1 | -322.0 | ||||||||
eV | -2121.197 | 1.290 | -2119.907 | -2131.193 | 1.330 | -2129.863 | 9.996 | -0.040 | 9.956 | 0.000 | 2131.193 |