Browsing by Subject Melanine
Showing results 92 to 111 of 780
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2021 | /cyc/ox1 s_cyc_34_76_1_101-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6704838; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_76_1_110-00x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6703421; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_17_1_x01-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5817073; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_17_1_x10-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5811523; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_17_1_x10-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5671659; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_34_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6257009; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_34_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6143737; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_34_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.623558; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_34_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6055007; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_43_1_x01-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6325061; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_43_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6441532; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_43_1_x10-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6184887; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_43_1_x10-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6286019; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_43_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6163422; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_71_1_x01-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6343923; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_71_1_x01-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6227673; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_71_1_x10-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6174983; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_12_71_1_x10-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.5958634; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_17_1_x10-x01 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.620943; Eh | ||||
2-Oct-2021 | /cyc/ox1 z_cyc_17_17_1_x10-x10 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6038835; Eh |