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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 | -243.2473430 | -243.5880896 | 0.3407466 | 0.0000000 | 243.5880896 | ||||||
cm-1 | 2701.8 | 3700.6 | -998.7 | ||||||||
eV | -6619.097 | 0.335 | -6618.762 | -6628.369 | 0.459 | -6627.910 | 9.272 | -0.124 | 9.148 | 0.000 | 6628.369 |