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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_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 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 ox0 s_cyc_23_34_0_000-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9038993; 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 | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_12_43_0_x00-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8937759; 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_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 ox0 s_cyc_34_45_0_000-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9233398; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_34_43_0_000-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9544897; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox0 s_cyc_23_43_0_000-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9021168; Eh |
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