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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 | -94.1743762 | -94.5353879 | 0.3610118 | 0.0000000 | 94.5353879 | ||||||
cm-1 | 7963.7 | 8782.4 | -818.8 | ||||||||
eV | -2562.615 | 0.987 | -2561.628 | -2572.439 | 1.089 | -2571.350 | 9.824 | -0.102 | 9.722 | 0.000 | 2572.439 |