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_c_27_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6123922; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_33_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6423443; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_34_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6325599; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_34_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.637213; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_34_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6039686; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_37_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6282747; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_37_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6402105; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_37_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6001322; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_44_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6236672; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_44_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5870616; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_47_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6192751; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_47_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5829161; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_47_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6238736; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_47_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5866332; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_77_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6288834; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_77_2_111-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5807738; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_23_2_001-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6594276; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_23_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6326199; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_24_2_001-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6518887; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_t_24_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6232576; Eh |