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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 | -299.5875089 | -299.8777757 | 0.2902668 | 0.0000000 | 299.8777757 | ||||||
cm-1 | 415.7 | 361.3 | 54.4 | ||||||||
eV | -8152.191 | 0.052 | -8152.139 | -8160.089 | 0.045 | -8160.044 | 7.899 | 0.007 | 7.905 | 0.000 | 8160.089 |