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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 | -129.4940524 | -129.8402901 | 0.3462377 | 0.0000000 | 129.8402901 | ||||||
cm-1 | 2951.2 | 3135.5 | -184.3 | ||||||||
eV | -3523.712 | 0.366 | -3523.346 | -3533.134 | 0.389 | -3532.745 | 9.422 | -0.023 | 9.399 | 0.000 | 3533.134 |