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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_TSCC_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.07407266; Eh | ||||
11-Mar-2021 | DCM_CuCO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2060.39474398; Eh | ||||
11-Mar-2021 | DCM_olefin5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -730.596966270; Eh | ||||
11-Mar-2021 | DCM_INTCC1_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.09059140; Eh | ||||
11-Mar-2021 | DCM_INTCC3_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.15154266; Eh | ||||
11-Mar-2021 | DCM_TSN2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.79589091; Eh | ||||
11-Mar-2021 | DCM_Diazo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -474.750581544; Eh | ||||
11-Mar-2021 | DCM_N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -109.521919829; Eh | ||||
11-Mar-2021 | TOL_INTDCO1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27217133; Eh | ||||
11-Mar-2021 | TOL_INTDiazo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.81281832; Eh |
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