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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 | -243.7899070 | -244.1686722 | 0.3787653 | 0.0000000 | 244.1686722 | ||||||
cm-1 | 2833.8 | 3734.6 | -900.9 | ||||||||
eV | -6633.861 | 0.351 | -6633.509 | -6644.167 | 0.463 | -6643.704 | 10.307 | -0.112 | 10.195 | 0.000 | 6644.167 |