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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_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_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_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_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 d_cyc_12_34_2_x01-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4003588; Eh | |||
![]() | 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_111-100 | 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 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_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 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 |
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