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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Jul-2015 | P5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -236.907504965; Eh | ||||
14-Jul-2015 | P0 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -40.4888420984; Eh | ||||
14-Jul-2015 | P4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -197.623041714; Eh | ||||
14-Jul-2015 | P8 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -197.624728811; Eh | ||||
14-Jul-2015 | P1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -79.7699232147; Eh | ||||
14-Jul-2015 | P7 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -236.910069934; Eh | ||||
14-Jul-2015 | P2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -119.054144216; Eh | ||||
14-Jul-2015 | P3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -158.338597487; Eh | ||||
14-Jul-2015 | P6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -158.340627138; Eh | ||||
23-Jan-2018 | /no_Dispersion Pd(PR3)2(Toluene) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+g**; SDD | -2469.75314423; Eh |
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