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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_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_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_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 ox0 s_cyc_17_43_0_x00-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9383137; 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 ox0 s_cyc_17_71_0_x00-x00 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9160274; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_17_17_0_x00-x00 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8831676; 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 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 ox0 s_cyc_34_67_0_000-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9168843; Eh |
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Subject
- 830 Optical properties
- 830 Virtual library
- 780 Melanine
- 50 Melanin
Program name
- 830 Gaussian
Method
- 830 RCAM-B3LYP
- 830 TD-FC