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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/ox2 s_cyc_23_34_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3980149; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_34_34_2_110-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.428963; Eh | |||
![]() | 3-Oct-2021 | /cyc//cyc ox2 s_cyc_34_67_2_101-11x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3887156; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 z_cyc_17_34_1_x10-100 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6644864; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 s_cyc_17_43_1_x00-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6883104; Eh | |||
![]() | 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 |
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