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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 s_lin_c_34_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8749548; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_37_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8977036; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_37_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8879688; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_37_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8760099; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_37_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8948972; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_37_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8862052; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_37_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8752874; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_44_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8950659; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_44_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8829302; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_44_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8748054; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8951193; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8831225; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8734896; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8962358; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8852447; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8740564; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_77_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8965646; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_77_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8556314; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_77_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.872394; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_t_22_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.9076981; Eh |