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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 | -299.6760389 | -299.9697179 | 0.2936790 | 0.0000000 | 299.9697179 | ||||||
cm-1 | 405.2 | 358.4 | 46.8 | ||||||||
eV | -8154.600 | 0.050 | -8154.549 | -8162.591 | 0.044 | -8162.547 | 7.991 | 0.006 | 7.997 | 0.000 | 8162.591 |