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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 | -94.2096362 | -94.5686034 | 0.3589671 | 0.0000000 | 94.5686034 | ||||||
cm-1 | 7986.1 | 8810.2 | -824.1 | ||||||||
eV | -2563.575 | 0.990 | -2562.584 | -2573.343 | 1.092 | -2572.250 | 9.768 | -0.102 | 9.666 | 0.000 | 2573.343 |