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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 | -93.8583134 | -94.1872608 | 0.3289474 | 0.0000000 | 94.1872608 | ||||||
cm-1 | 7809.4 | 8354.5 | -545.1 | ||||||||
eV | -2554.015 | 0.968 | -2553.046 | -2562.966 | 1.036 | -2561.930 | 8.951 | -0.068 | 8.884 | 0.000 | 2562.966 |