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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 | -94.1355506 | -94.4974665 | 0.3619160 | 0.0000000 | 94.4974665 | ||||||
cm-1 | 8089.3 | 8873.2 | -784.0 | ||||||||
eV | -2561.559 | 1.003 | -2560.556 | -2571.407 | 1.100 | -2570.307 | 9.848 | -0.097 | 9.751 | 0.000 | 2571.407 |