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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 | -170.4143572 | -170.8023305 | 0.3879733 | 0.0000000 | 170.8023305 | ||||||
cm-1 | 10323.5 | 10721.3 | -397.8 | ||||||||
eV | -4637.210 | 1.280 | -4635.931 | -4647.768 | 1.329 | -4646.439 | 10.557 | -0.049 | 10.508 | 0.000 | 4647.768 |