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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 d_cyc_23_43_2_100-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3960972; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_34_54_2_101-1x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.400984; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_34_43_2_011-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4616408; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_12_17_2_x11-x11 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3524575; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_34_34_2_101-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4356072; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_17_32_2_x11-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4024248; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 s_cyc_17_34_2_x11-011 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4301531; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox1 z_cyc_34_54_1_001-1x0 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6209806; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 d_cyc_17_43_2_x01-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4545246; Eh | |||
![]() | 2-Oct-2021 | /cyc/ox2 z_cyc_34_76_2_111-01x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3989766; Eh |
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- 830 RCAM-B3LYP