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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 | -94.1543765 | -94.5087998 | 0.3544233 | 0.0000000 | 94.5087998 | ||||||
cm-1 | 7628.8 | 8408.3 | -779.5 | ||||||||
eV | -2562.071 | 0.946 | -2561.125 | -2571.715 | 1.042 | -2570.673 | 9.644 | -0.097 | 9.548 | 0.000 | 2571.715 |