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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | GeCo4-Eooh-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11299.4347877; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EoohIV-b3lyp-hs-pcm_restartbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7576.40465713; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EoV-b3lyp-ls-pcm_fromPbb-b_3e-1bb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7500.61479571; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EohIV-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7501.27039492; Eh | |||
 | 3-May-2019 | b3lyp-Mn-12-doublewater-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1996.00402273; Eh | |||
 | 3-May-2019 | TPSSH-Mn-12-doublewaterminuselectron | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1995.79047968; Eh | |||
 | 10-Aug-2020 | Cr_N-AlCo3-EvacIII-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7425.48019767; Eh | |||
 | 3-May-2019 | b3lyp-Mn-12-doublewater | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1996.00402273; Eh | |||
 | 10-Aug-2020 | Fe_N-PCo3-Eoh-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7735.70643951; Eh | |||
 | 10-Aug-2020 | PCo4-Eooh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7832.43197327; Eh |
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