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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2021 | Cr_41a_3_O5-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1398.22289244; Eh | |||
 | 16-Jan-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UB3PW91 | DEF2SVP | -1501.1359635; Eh | |||
 | 6-Aug-2022 | /reaction_profile NaCo_TS-fix-ts-disp-f-tightb-reopt | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.40022351; Eh |
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