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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 | -94.1335552 | -94.5037213 | 0.3701661 | 0.0000000 | 94.5037213 | ||||||
cm-1 | 7881.1 | 8472.6 | -591.5 | ||||||||
eV | -2561.504 | 0.977 | -2560.527 | -2571.577 | 1.050 | -2570.527 | 10.073 | -0.073 | 9.999 | 0.000 | 2571.577 |