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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 | -94.1615044 | -94.5169930 | 0.3554886 | 0.0000000 | 94.5169930 | ||||||
cm-1 | 7651.1 | 8434.8 | -783.7 | ||||||||
eV | -2562.265 | 0.949 | -2561.316 | -2571.938 | 1.046 | -2570.892 | 9.673 | -0.097 | 9.576 | 0.000 | 2571.938 |