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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 | -129.7681439 | -130.1335653 | 0.3654213 | 0.0000000 | 130.1335653 | ||||||
cm-1 | 4272.6 | 2865.4 | 1407.2 | ||||||||
eV | -3531.171 | 0.530 | -3530.641 | -3541.114 | 0.355 | -3540.759 | 9.944 | 0.174 | 10.118 | 0.000 | 3541.114 |