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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/ox3 z_lin_c_23_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3371762; Eh | ||||
2-Oct-2021 | /lin/ox3 z_lin_c_22_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3159097; Eh | ||||
2-Oct-2021 | /lin/ox3 z_lin_c_24_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.328113; Eh | ||||
2-Oct-2021 | /lin/ox3 d_lin_t_47_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3596272; Eh | ||||
2-Oct-2021 | /lin/ox3 z_lin_t_23_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3426906; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_t_47_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.62086; Eh | ||||
2-Oct-2021 | /lin/ox3 d_lin_c_47_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3613446; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_t_34_2_110-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6276516; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_t_34_2_011-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6271847; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_c_24_2_011-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6384556; Eh |
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Subject
- 830 Virtual library
- 780 Melanine
- 50 Melanin
Method
- 830 RCAM-B3LYP
- 830 TD-FC