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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 z_lin_t_22_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5821833; 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 | /cyc/ox1 d_cyc_17_17_1_x01-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6404598; Eh | ||||
2-Oct-2021 | /lin/ox3 d_lin_t_77_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3481283; 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/ox2 s_lin_t_23_2_110-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6334734; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_17_34_1_x00-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6916344; Eh | ||||
2-Oct-2021 | /lin/ox3 d_lin_c_44_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.36737; Eh | ||||
2-Oct-2021 | /lin/ox2 z_lin_c_22_2_001-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6231608; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6606416; Eh |
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- 780 Virtual library
Method
- 780 RCAM-B3LYP
- 780 TD-FC