Browsing by Subject Melanine
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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/ox1 z_lin_t_34_1_001-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8454249; 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 | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_34_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8626635; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_34_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8314373; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_34_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8471508; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_37_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8776405; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_37_1_001-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8452879; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_37_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8453913; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_37_1_010-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8344459; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_37_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8448984; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_44_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8583814; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_44_1_100-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8383254; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_47_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8665362; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_47_1_001-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8557349; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_47_1_001-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8366916; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_47_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.837023; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_77_1_010-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8603833; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_77_1_010-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8547374; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_77_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8368581; Eh | ||||
2-Oct-2021 | /lin/ox2 d_lin_c_23_2_001-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6575657; Eh |