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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 | -94.1365590 | -94.4830787 | 0.3465197 | 0.0000000 | 94.4830787 | ||||||
cm-1 | 7812.1 | 8474.7 | -662.5 | ||||||||
eV | -2561.586 | 0.969 | -2560.617 | -2571.015 | 1.051 | -2569.965 | 9.429 | -0.082 | 9.347 | 0.000 | 2571.015 |