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. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_34_2_110-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4432342; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_43_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4412291; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_43_2_110-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4304599; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_67_2_011-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3871954; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_67_2_101-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3887156; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_76_2_011-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4044657; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_76_2_101-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3938848; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 z_cyc_17_32_2_x01-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.376276; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 z_cyc_17_32_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3680879; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 z_cyc_34_54_2_111-0x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3974662; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_12_17_1_x01-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6049922; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_12_34_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6481203; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_12_34_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6233506; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_12_43_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6405389; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_17_1_x01-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6404598; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_23_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6481262; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_32_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6552471; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_32_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6295273; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_34_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6945133; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_34_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6775739; Eh |