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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 | -290.0264694 | -290.3446627 | 0.3181933 | 0.0000000 | 290.3446627 | ||||||
cm-1 | 4600.5 | 4433.3 | 167.1 | ||||||||
eV | -7892.022 | 0.570 | -7891.451 | -7900.680 | 0.550 | -7900.130 | 8.658 | 0.021 | 8.679 | 0.000 | 7900.680 |