Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes Collection home page
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DOI: 10.19061/iochem-bd-1-36
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Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes
Journal: Theor. Chem. Acc.
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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 42
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Apr-2017 | 1b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -1971.97853112; Eh | |||
![]() | 26-Apr-2017 | dmf | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -248.368009832; Eh | |||
![]() | 26-Apr-2017 | flouride | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -99.9474079937; Eh | |||
![]() | 26-Apr-2017 | fsime2ph | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -700.615866293; Eh | |||
![]() | 26-Apr-2017 | 4b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -1462.92720857; Eh | |||
![]() | 26-Apr-2017 | ts_1a-2a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -1455.23598411; Eh | |||
![]() | 26-Apr-2017 | 5a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1134.67902534; Eh | |||
![]() | 26-Apr-2017 | ts_1b-2b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -1971.96726912; Eh | |||
![]() | 26-Apr-2017 | H3O+ | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -76.7673119194; Eh | |||
![]() | 26-Apr-2017 | 4a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -946.189729969; Eh | |||
![]() | 26-Apr-2017 | H2O | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -76.3889040602; Eh | |||
![]() | 26-Apr-2017 | 3b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -1462.91762053; Eh | |||
![]() | 26-Apr-2017 | ts_3a-4a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -946.177445572; Eh | |||
![]() | 26-Apr-2017 | 3´a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1455.21637284; Eh | |||
![]() | 26-Apr-2017 | 2a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | - | -1455.23831740; Eh | |||
![]() | 26-Apr-2017 | ts_2a-3´a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -1455.21636131; Eh | |||
![]() | 26-Apr-2017 | 3a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -946.185668584; Eh | |||
![]() | 26-Apr-2017 | ts_2b-3´b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -1971.94892191; Eh | |||
![]() | 26-Apr-2017 | 1a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1455.24832627; Eh | |||
![]() | 26-Apr-2017 | 1 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1355.30019457; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 42