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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 s_lin_t_24_2_101-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6166963; Eh | ||||
2-Oct-2021 | /lin/ox2 z_lin_t_24_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6078192; Eh | ||||
2-Oct-2021 | /lin/ox2 z_lin_t_37_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6056105; Eh | ||||
2-Oct-2021 | /lin/ox1 s_lin_c_47_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8951193; Eh | ||||
2-Oct-2021 | /lin/ox1 d_lin_t_22_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8913724; Eh | ||||
2-Oct-2021 | /lin/ox2 z_lin_c_47_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6063173; 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_t_34_2_101-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.616855; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_t_27_2_110-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6377533; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_34_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8555626; Eh |
Results 81-90 of 830 (Search time: 0.001 seconds).
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Subject
- 830 Optical properties
- 780 Melanine
- 50 Melanin
Program name
- 830 Gaussian
Method
- 830 RCAM-B3LYP
- 830 TD-FC