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 | -113.7376365 | -113.9859672 | 0.2483306 | 0.0000000 | 113.9859672 | ||||||
cm-1 | 8378.3 | 7720.2 | 658.1 | ||||||||
eV | -3094.958 | 1.039 | -3093.920 | -3101.716 | 0.957 | -3100.759 | 6.757 | 0.082 | 6.839 | 0.000 | 3101.716 |