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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 | -2861.7395653 | -2861.9941662 | 0.2546009 | 0.0000000 | 2861.9941662 | ||||||
cm-1 | 253.5 | 198.7 | 54.9 | ||||||||
eV | -77871.894 | 0.031 | -77871.862 | -77878.822 | 0.025 | -77878.797 | 6.928 | 0.007 | 6.935 | 0.000 | 77878.822 |