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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 | -129.8670944 | -130.2304674 | 0.3633730 | 0.0000000 | 130.2304674 | ||||||
cm-1 | 2904.9 | 2905.7 | -0.9 | ||||||||
eV | -3533.863 | 0.360 | -3533.503 | -3543.751 | 0.360 | -3543.391 | 9.888 | -0.000 | 9.888 | 0.000 | 3543.751 |