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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 | -2862.0287451 | -2862.3073148 | 0.2785697 | 0.0000000 | 2862.3073148 | ||||||
cm-1 | 221.5 | 184.5 | 37.0 | ||||||||
eV | -77879.763 | 0.027 | -77879.735 | -77887.343 | 0.023 | -77887.320 | 7.580 | 0.005 | 7.585 | 0.000 | 77887.343 |