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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 | -75.3008656 | -75.7402513 | 0.4393858 | 0.0000000 | 75.7402513 | ||||||
cm-1 | 664.3 | 890.3 | -226.0 | ||||||||
eV | -2049.041 | 0.082 | -2048.958 | -2060.997 | 0.110 | -2060.887 | 11.956 | -0.028 | 11.928 | 0.000 | 2060.997 |