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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 | -2861.0753569 | -2861.3322477 | 0.2568907 | 0.0000000 | 2861.3322477 | ||||||
cm-1 | 251.8 | 198.8 | 53.0 | ||||||||
eV | -77853.820 | 0.031 | -77853.789 | -77860.810 | 0.025 | -77860.785 | 6.990 | 0.007 | 6.997 | 0.000 | 77860.810 |