Browsing by Subject Optical properties
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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 d_cyc_23_43_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3959321; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 d_cyc_34_34_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4672835; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 d_cyc_34_34_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4714202; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 d_cyc_34_43_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4760459; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 d_cyc_34_45_2_111-1x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3985069; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 d_cyc_34_54_2_111-1x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3935326; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 d_cyc_34_76_2_111-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3968235; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_12_34_2_x11-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3807934; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_12_43_2_x11-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3996802; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_12_43_2_x11-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3885216; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_17_23_2_x11-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4115555; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_17_32_2_x11-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4103705; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_17_34_2_x11-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4315792; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_17_34_2_x11-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4282405; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_17_43_2_x11-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4374315; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_17_43_2_x11-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4368834; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_23_34_2_011-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3852743; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_23_43_2_110-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3749163; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_34_2_011-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4488474; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_34_2_101-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4517956; Eh |