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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Oct-2021 | /cyc/ox1 d_cyc_34_34_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7079948; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 z_cyc_17_34_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6644864; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 s_cyc_34_54_1_000-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6479177; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_34_54_2_011-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3984009; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 d_cyc_34_76_1_100-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6396306; 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 z_cyc_17_32_2_x01-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.376276; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox2 z_cyc_34_54_2_111-0x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3974662; 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 d_cyc_17_34_2_x01-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4465307; Eh |
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