Browsing by Author Escofet, Imma
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Mar-2023 | 11a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* GENECP | -1681.99614607; Eh | ||||
8-Jan-2020 | 1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* GEN | -540.276142487; Eh | ||||
27-Mar-2023 | 1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* GENECP | -890.034548813; Eh | ||||
14-Nov-2020 | 24-In-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -613.609319868; Eh | ||||
14-Nov-2020 | 24-In-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -613.619052439; Eh | ||||
14-Nov-2020 | 24-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1179.30316221; Eh | ||||
14-Nov-2020 | 24-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1179.30573929; Eh | ||||
14-Nov-2020 | 24-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1179.30322281; Eh | ||||
14-Nov-2020 | 24-TS1_2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1179.28834677; Eh | ||||
14-Nov-2020 | 24-TS1_3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1179.28460928; Eh | ||||
14-Nov-2020 | 24-TS3_2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1179.29900272; Eh | ||||
14-Nov-2020 | 26-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1139.24482632; Eh | ||||
14-Nov-2020 | 26-Int5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1139.26531603; Eh | ||||
14-Nov-2020 | 26-TS1-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G* SDD GENECP | -1139.21816081; Eh | ||||
8-Jan-2020 | 2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* GEN | -583.384583717; Eh | ||||
14-Nov-2020 | 30-In-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -343.460852054; Eh | ||||
14-Nov-2020 | 30-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -908.382142047; Eh | ||||
14-Nov-2020 | 32-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.79016818; Eh | ||||
14-Nov-2020 | 32-Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.81621241; Eh | ||||
14-Nov-2020 | 32-Int2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.80195382; Eh |