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 | -761.9947186 | -762.1618881 | 0.1671695 | 0.0000000 | 762.1618881 | ||||||
cm-1 | 37.8 | 57.4 | -19.6 | ||||||||
eV | -20734.931 | 0.005 | -20734.926 | -20739.480 | 0.007 | -20739.473 | 4.549 | -0.002 | 4.546 | 0.000 | 20739.480 |