Browsing by Subject Structure-property relationships
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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/ox2 d_lin_t_27_2_001-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6552855; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_27_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6123202; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_33_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6433404; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_34_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6336772; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_34_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6379716; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_34_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6049151; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_37_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6282551; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_37_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6396772; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_37_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6001113; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_44_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6251674; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_44_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5889082; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_47_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6160955; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_47_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5824316; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_47_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6284342; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_47_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5802232; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_77_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6241698; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_77_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.586863; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_c_22_2_011-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6488331; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_c_22_2_101-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6450494; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_c_22_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6290297; Eh |