Browsing by Subject Melanin
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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_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 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 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 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 s_cyc_23_43_2_110-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3749163; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_34_2_011-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4488474; 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 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_34_43_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4412291; 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_34_67_2_011-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3871954; Eh | ||||
3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_67_2_101-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3887156; 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_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 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_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 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-Jan-2023 | DHI-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1325.20473245; Eh | ||||
3-Jan-2023 | IQ-Me_anion_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1322.97065748; Eh | ||||
3-Jan-2023 | IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.89103709; Eh |