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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 d_cyc_23_34_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.651679; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_23_34_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6201177; 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 d_cyc_23_43_1_001-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6312731; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_23_43_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6349913; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_23_43_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6408833; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_34_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7116221; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_34_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6963022; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_34_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7079948; 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 d_cyc_34_45_1_100-1x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6416987; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_54_1_010-1x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6421573; 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 d_cyc_34_67_1_010-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6323126; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_67_1_100-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6191406; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_76_1_100-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6396306; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_12_17_1_x00-x11 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6035324; 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 | ||||
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 |