Browsing by Subject Structure-property relationships
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2021 | /cyc/ox1 s_cyc_17_32_1_x11-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6583891; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_34_1_x00-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6916344; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_34_1_x00-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6910925; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_34_1_x00-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6928328; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_34_1_x11-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6766; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_43_1_x00-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6928785; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_43_1_x00-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6883104; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_43_1_x00-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6853746; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_43_1_x11-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6877377; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_71_1_x00-x11 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6641705; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_34_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6603514; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_34_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.642508; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_34_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6314004; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_34_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6610647; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_34_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.662797; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_34_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.644234; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6601813; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6400698; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6341521; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6568642; Eh |