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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Oct-2021 | /cyc/ox1 z_cyc_34_45_1_001-0x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6366701; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 s_cyc_34_76_1_000-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6521676; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 d_cyc_17_34_1_x01-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6945133; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 s_cyc_12_17_1_x00-x11 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6035324; 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_23_43_1_001-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6435915; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 s_cyc_17_71_1_x00-x11 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6641705; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 s_cyc_12_43_1_x11-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6494251; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_23_43_2_011-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3863286; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 d_cyc_34_67_1_010-10x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6323126; Eh |
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- 780 RCAM-B3LYP
- 780 TD-FC