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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_34_76_1_010-01x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6490047; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_34_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6257009; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_34_1_x11-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6766; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_17_1_x10-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.620943; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_34_67_1_001-01x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6349088; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_23_43_2_011-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3904; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6843969; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_32_1_x00-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6497508; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_17_23_1_x01-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6481262; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_12_17_1_x11-x00 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5989912; Eh |
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- 780 RCAM-B3LYP
- 780 TD-FC