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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 | -130.1591745 | -130.5271566 | 0.3679821 | 0.0000000 | 130.5271566 | ||||||
cm-1 | 2945.6 | 3009.4 | -63.8 | ||||||||
eV | -3541.811 | 0.365 | -3541.446 | -3551.825 | 0.373 | -3551.451 | 10.013 | -0.008 | 10.005 | 0.000 | 3551.825 |