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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_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/ox3 d_lin_c_34_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3820894; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_c_44_2_011-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.64627; 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/ox2 z_lin_t_37_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6044731; 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 | /cyc/ox1 z_cyc_23_43_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6169499; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_t_24_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8868988; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_c_33_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6309309; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_t_24_2_101-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6435903; Eh |
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