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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 | -629.3017217 | -629.5910892 | 0.2893676 | 0.0000000 | 629.5910892 | ||||||
cm-1 | 221.8 | 195.1 | 26.6 | ||||||||
eV | -17124.171 | 0.027 | -17124.143 | -17132.045 | 0.024 | -17132.021 | 7.874 | 0.003 | 7.877 | 0.000 | 17132.045 |