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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 | -2861.2865380 | -2861.5513851 | 0.2648471 | 0.0000000 | 2861.5513851 | ||||||
cm-1 | 261.4 | 201.6 | 59.8 | ||||||||
eV | -77859.566 | 0.032 | -77859.534 | -77866.773 | 0.025 | -77866.748 | 7.207 | 0.007 | 7.214 | 0.000 | 77866.773 |