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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 | -151.2112410 | -151.5918547 | 0.3806137 | 0.0000000 | 151.5918547 | ||||||
cm-1 | 5748.9 | 5613.2 | 135.7 | ||||||||
eV | -4114.667 | 0.713 | -4113.954 | -4125.024 | 0.696 | -4124.328 | 10.357 | 0.017 | 10.374 | 0.000 | 4125.024 |