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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 ox0 s_cyc_34_34_0_000-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9517213; 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 ox0 s_cyc_17_34_0_x00-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9364339; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_12_17_0_x00-x00 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8488296; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_12_34_0_x00-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8902229; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_17_23_0_x00-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8987665; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_17_32_0_x00-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8979831; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_34_76_0_000-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.924259; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_34_54_0_000-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9108397; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_12_71_0_x00-x00 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8839115; Eh |
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Subject
- 830 Optical properties
- 830 Virtual library
- 780 Melanine
- 50 Melanin
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Method
- 830 TD-FC