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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jan-2018 | /in_toluene Pd(PR3)2 | Besora, Maria | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+g**; SDD | -2198.58256371; Eh | ||||
23-Jan-2018 | /in_toluene PdPPh3 | Besora, Maria | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+g**; SDD | -1163.22777196; Eh | ||||
23-Jan-2018 | /in_vacuum Pd(PR3) | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+g**; SDD | -1163.20734240; Eh | ||||
23-Jan-2018 | /in_toluene PR3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+g** | -1035.28885760; Eh | ||||
23-Jan-2018 | /in_toluene Toluene | Besora, Maria | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+g** | -271.225658512; Eh | ||||
24-Jul-2023 | /Isomerization_SP TS5_Iso_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.493307; Eh | ||||
24-Jul-2023 | /Isomerization_SP TS1_Iso_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5006829; Eh | ||||
24-Jul-2023 | /Isomerization_SP Intermediate2_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5584805; Eh | ||||
24-Jul-2023 | /Isomerization_SP TS3_Iso_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5499468; Eh | ||||
24-Jul-2023 | /Isomerization_SP TS4_Iso_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.4873125; Eh |
Results 111-120 of 239 (Search time: 0.002 seconds).