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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 | -94.2504481 | -94.6111190 | 0.3606709 | 0.0000000 | 94.6111190 | ||||||
cm-1 | 7748.2 | 8533.0 | -784.8 | ||||||||
eV | -2564.685 | 0.961 | -2563.724 | -2574.499 | 1.058 | -2573.442 | 9.814 | -0.097 | 9.717 | 0.000 | 2574.499 |