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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_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 | 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 | 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 | |||
![]() | 11-Mar-2021 | TOL_INTDCO2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.29071653; Eh | |||
![]() | 11-Mar-2021 | TOL_TSDCO3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27109816; Eh | |||
![]() | 11-Mar-2021 | TOL_TSN2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.78496239; Eh | |||
![]() | 11-Mar-2021 | TOL_CU | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -1947.02306159; Eh | |||
![]() | 11-Mar-2021 | TOL_Diazo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -474.745299153; Eh | |||
![]() | 11-Mar-2021 | TOL_N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -109.521440025; Eh |
Results 4301-4310 of 4310 (Search time: 0.004 seconds).