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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 | -169.9113914 | -170.3161069 | 0.4047155 | 0.0000000 | 170.3161069 | ||||||
cm-1 | 10636.6 | 10564.0 | 72.6 | ||||||||
eV | -4623.524 | 1.319 | -4622.205 | -4634.537 | 1.310 | -4633.227 | 11.013 | 0.009 | 11.022 | 0.000 | 4634.537 |