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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 | -93.9993895 | -94.3468925 | 0.3475030 | 0.0000000 | 94.3468925 | ||||||
cm-1 | 7728.8 | 8415.5 | -686.7 | ||||||||
eV | -2557.853 | 0.958 | -2556.895 | -2567.310 | 1.043 | -2566.266 | 9.456 | -0.085 | 9.371 | 0.000 | 2567.310 |