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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 | -324.1722628 | -324.3517230 | 0.1794602 | 0.0000000 | 324.3517230 | ||||||
cm-1 | 828.0 | 76.1 | 751.9 | ||||||||
eV | -8821.176 | 0.103 | -8821.073 | -8826.059 | 0.009 | -8826.050 | 4.883 | 0.093 | 4.977 | 0.000 | 8826.059 |