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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/ox2 z_cyc_34_34_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4473018; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_32_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6552471; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6705686; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_34_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6775739; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_54_1_100-1x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6247421; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_45_1_101-0x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6712629; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_34_43_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7139476; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_23_43_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3954012; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_17_1_x10-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6038835; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_12_34_1_x00-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6303599; Eh |
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- 780 RCAM-B3LYP
- 780 TD-FC