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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 | -335.8093335 | -336.1289458 | 0.3196123 | 0.0000000 | 336.1289458 | ||||||
cm-1 | 2987.5 | 2548.0 | 439.5 | ||||||||
eV | -9137.837 | 0.370 | -9137.466 | -9146.534 | 0.316 | -9146.218 | 8.697 | 0.054 | 8.752 | 0.000 | 9146.534 |