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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 | -75.3561132 | -75.7811827 | 0.4250695 | 0.0000000 | 75.7811827 | ||||||
cm-1 | 668.3 | 928.5 | -260.3 | ||||||||
eV | -2050.544 | 0.083 | -2050.461 | -2062.111 | 0.115 | -2061.996 | 11.567 | -0.032 | 11.534 | 0.000 | 2062.111 |