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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 | -25.5140470 | -25.8582710 | 0.3442240 | 0.0000000 | 25.8582710 | ||||||
cm-1 | 2741.8 | 3168.9 | -427.1 | ||||||||
eV | -694.273 | 0.340 | -693.933 | -703.639 | 0.393 | -703.246 | 9.367 | -0.053 | 9.314 | 0.000 | 703.639 |