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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2019 | bp86-Ru-2-H2O-II | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.87350192; Eh | ||||
3-May-2019 | bp86-Ru-2-H2O-III | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.69144733; Eh | ||||
10-Aug-2020 | GeCo4-Evac-b3lyp-hs-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11148.5195613; Eh | ||||
3-May-2019 | b3lyp-Ru-9-OOH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.07501721; Eh | ||||
10-Aug-2020 | GeCo4-Eooh-b3lyp-ls-pcmb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -11299.4347877; Eh | ||||
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 | ||||
3-May-2019 | bp86-Ru-9-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.15398480; Eh | ||||
3-May-2019 | bp86-Ru-9-OOHREDOXED | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.31048657; 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 |
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