Browsing by Subject Structure-property relationships
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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 s_lin_t_27_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8938246; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_27_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8786086; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_27_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8983568; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_27_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8936228; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_27_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8821292; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_33_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8982782; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_33_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8948676; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_33_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8805888; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_34_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8988865; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_34_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8868369; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_34_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8805102; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_34_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8953818; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_34_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8885237; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_34_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8757854; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_37_1_000-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.897975; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_37_1_000-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.888338; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_37_1_000-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8764261; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_37_1_011-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.894943; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_37_1_101-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8867147; Eh | |||
![]() | 2-Oct-2021 | /lin/ox1 s_lin_t_37_1_110-000 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.8751103; Eh |