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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 z_cyc_23_34_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6298579; Eh | ||||
2-Oct-2021 | /cyc/ox3 d_cyc_23_34_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1022.1478004; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6613782; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_32_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6308529; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_32_1_x00-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6364021; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_71_1_x10-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6174983; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_45_2_101_1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4009262; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_34_67_1_010-01x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6427785; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_23_43_1_001-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6632542; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_17_1_x10-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5671659; Eh |
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- 780 RCAM-B3LYP
- 780 TD-FC