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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 | -93.3767878 | -93.6997539 | 0.3229661 | 0.0000000 | 93.6997539 | ||||||
cm-1 | 7722.4 | 8326.9 | -604.5 | ||||||||
eV | -2540.912 | 0.957 | -2539.954 | -2549.700 | 1.032 | -2548.668 | 8.788 | -0.075 | 8.713 | 0.000 | 2549.700 |