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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 s_cyc_34_43_2_011-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4532504; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_43_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7099584; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_43_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.714869; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_43_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6995592; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_43_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6826783; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_12_34_1_x00-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6461358; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_12_43_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3777337; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_34_54_1_001-0x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6334623; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_32_1_x00-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6516452; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_54_2_110-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3858597; Eh |
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