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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Mar-2021 | DCM_INTDiazo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.82507113; Eh | ||||
11-Mar-2021 | TOL_metallocarbene7_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+G* 6-31G LANL2DZ GEN | -2196.31894013; Eh | ||||
11-Mar-2021 | TOL_INTCC1_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.06938374; Eh | ||||
11-Mar-2021 | TOL_INTCC3_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.12963890; Eh | ||||
11-Mar-2021 | TOL_INTCC2_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.07893487; Eh | ||||
11-Mar-2021 | TOL_CuCO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2060.38771653; Eh | ||||
11-Mar-2021 | TOL_CO_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G GEN | -113.310797768; Eh | ||||
11-Mar-2021 | DCM_metallocarbene6_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -2197.37477054; Eh | ||||
11-Mar-2021 | TOL_INTHOMOb | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.04720725; Eh | ||||
11-Mar-2021 | TOL_CUTHF | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2179.53963349; Eh |
Results 1-10 of 42 (Search time: 0.001 seconds).