Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2021 | /cyc/ox1 s_cyc_17_23_1_x00-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6446406; 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/ox2 z_cyc_23_34_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3938248; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6400698; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_23_43_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6601813; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_23_43_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6408833; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_34_1_100-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.7079948; Eh | ||||
2-Oct-2021 | /cyc/ox2 s_cyc_34_54_2_011-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3984009; Eh | ||||
2-Oct-2021 | /cyc/ox1 s_cyc_34_54_1_000-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6479177; Eh | ||||
2-Oct-2021 | /cyc/ox1 d_cyc_34_76_1_100-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6396306; Eh |
Results 771-780 of 780 (Search time: 0.001 seconds).