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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 | -94.1762530 | -94.5377068 | 0.3614538 | 0.0000000 | 94.5377068 | ||||||
cm-1 | 7682.6 | 8435.7 | -753.0 | ||||||||
eV | -2562.666 | 0.953 | -2561.714 | -2572.502 | 1.046 | -2571.456 | 9.836 | -0.093 | 9.742 | 0.000 | 2572.502 |