Browsing by Author Escayola, Silvia
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2023 | /GROUP_B/Triplet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -230.6118992; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.2852678; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.6646639; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Triplet 7-Pyridazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.1123428; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Triplet 8-Pyrimidine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.1072627; Eh | |||
 | 21-Mar-2023 | /GROUP_B/Triplet 9-Pyrazine | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.119896; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.4853656; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Singlet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9842999; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Singlet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2715247; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Triplet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9798986; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Triplet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2789122; Eh | |||
 | 14-Feb-2023 | Optimization_H_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | LANL2DZ DEF2TZVP GEN | -2435.14781593; Eh | |||
 | 14-Feb-2023 | Optimization_H_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | LANL2DZ DEF2TZVP GEN | -2356.51104972; Eh | |||
 | 17-Aug-2022 | s_C6I6+2_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | SDD 6-311+G(D,P) GEN | -296.158062966; Eh | |||
 | 17-Aug-2022 | s_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18284.3982333; Eh | |||
 | 17-Aug-2022 | s_C7Br7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.3816701; Eh | |||
 | 17-Aug-2022 | s_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.7698296; Eh | |||
 | 17-Aug-2022 | s_C7Cl7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -3487.82101739; Eh | |||
 | 17-Aug-2022 | s_C7F7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -965.424506115; Eh | |||
 | 17-Aug-2022 | s_C7H7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -270.620272649; Eh |