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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 d_lin_t_37_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8486781; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_44_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8712757; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_44_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8411228; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_44_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8129358; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_47_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8807074; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_47_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8387356; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_47_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8481974; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_47_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8074983; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_77_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8864424; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_77_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8442571; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_77_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8050405; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_22_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9050874; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_22_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9024931; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_22_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8877921; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_23_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8997384; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_23_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8947388; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_23_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8816824; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_23_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9098809; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_23_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9010558; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_23_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8901899; Eh |