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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 | -261.7594159 | -262.1205275 | 0.3611116 | 0.0000000 | 262.1205275 | ||||||
cm-1 | 54.4 | 252.9 | -198.5 | ||||||||
eV | -7122.836 | 0.007 | -7122.829 | -7132.662 | 0.031 | -7132.631 | 9.826 | -0.025 | 9.802 | 0.000 | 7132.662 |