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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 | -760.0412796 | -760.2641223 | 0.2228427 | 0.0000000 | 760.2641223 | ||||||
cm-1 | 729.2 | 756.1 | -26.8 | ||||||||
eV | -20681.775 | 0.090 | -20681.685 | -20687.839 | 0.094 | -20687.745 | 6.064 | -0.003 | 6.061 | 0.000 | 20687.839 |