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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 | -129.9922718 | -130.3670464 | 0.3747745 | 0.0000000 | 130.3670464 | ||||||
cm-1 | 2893.7 | 2879.9 | 13.8 | ||||||||
eV | -3537.270 | 0.359 | -3536.911 | -3547.468 | 0.357 | -3547.111 | 10.198 | 0.002 | 10.200 | 0.000 | 3547.468 |