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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 | -540.4089924 | -540.7309784 | 0.3219859 | 0.0000000 | 540.7309784 | ||||||
cm-1 | 1188.9 | 1009.1 | 179.8 | ||||||||
eV | -14705.277 | 0.147 | -14705.129 | -14714.038 | 0.125 | -14713.913 | 8.762 | 0.022 | 8.784 | 0.000 | 14714.038 |