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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 | -2690.6975685 | -2691.0722522 | 0.3746836 | 0.0000000 | 2691.0722522 | ||||||
cm-1 | 279.0 | 290.8 | -11.7 | ||||||||
eV | -73217.604 | 0.035 | -73217.570 | -73227.800 | 0.036 | -73227.764 | 10.196 | -0.001 | 10.194 | 0.000 | 73227.800 |