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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2019 | Mn-11-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1377.94981506; Eh | ||||
3-May-2019 | Fe-14-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1041.68796768; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eooh-b3lyp-hs-pcmb-freq-forward_2e-1bb-freq-retry | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7791.34525498; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eo-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.54898232; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Evac-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7640.41557947; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Eoh-b3lyp-hs-pcm-disp-fbb-disp-fbb-freq-forward_4e-1bb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7716.21519487; Eh |
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