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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_011-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.454259; Eh | ||||
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/ox2 s_cyc_34_43_2_101-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4304989; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_45_2_011-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4116361; 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/ox2 s_cyc_34_45_2_110-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4030934; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_54_2_011-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3984009; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_54_2_101-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.400984; 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 | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_67_2_110-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3695146; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_76_2_110-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3953648; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_12_34_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3686869; 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/ox2 z_cyc_17_23_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3754301; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_17_34_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4246668; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_17_43_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4318438; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_34_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3938248; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_34_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3804732; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_43_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3910025; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_43_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3796752; Eh |