Browsing by Subject Optical properties
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2021 | /lin/ox1 z_lin_c_47_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8374784; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_c_77_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8593985; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_c_77_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.853241; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_22_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8869194; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_22_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8602745; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_22_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.863146; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8989367; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_001-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8886499; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8678975; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8577191; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8773595; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8692229; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_23_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.856659; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_24_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8854689; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_24_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8630612; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_24_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8738176; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_24_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8454864; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_24_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.850565; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_27_1_001-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8612549; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_27_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8751407; Eh |