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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 z_cyc_12_34_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3686869; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_12_43_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3777337; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_17_23_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3754301; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_17_34_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4246668; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_17_43_2_x10-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4318438; 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/ox2 z_cyc_23_34_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3804732; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_43_2_010-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3910025; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_43_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3796752; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_23_43_2_111-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3902828; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_34_34_2_111-001 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4473018; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_34_43_2_001-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4548629; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_34_45_2_111-0x1 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.4046875; Eh | ||||
2-Oct-2021 | /cyc/ox2 z_cyc_34_67_2_111-01x | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3972717; 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 | ||||
2-Oct-2021 | /cyc/ox3 d_cyc_23_34_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1022.1478004; Eh | ||||
2-Oct-2021 | /cyc/ox3 d_cyc_23_43_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1022.1514878; Eh | ||||
2-Oct-2021 | /cyc/ox3 d_cyc_34_34_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1022.2236824; Eh | ||||
2-Oct-2021 | /cyc/ox3 d_cyc_34_43_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1022.2299713; Eh | ||||
3-Oct-2019 | CYCLOPENTADIENE | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -194.115117243; Eh |