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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 | -170.4352503 | -170.8240683 | 0.3888180 | 0.0000000 | 170.8240683 | ||||||
cm-1 | 10327.3 | 10725.7 | -398.4 | ||||||||
eV | -4637.779 | 1.280 | -4636.499 | -4648.359 | 1.330 | -4647.029 | 10.580 | -0.049 | 10.531 | 0.000 | 4648.359 |