Browsing by Subject Photophysics
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) DHI-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1325.20473245; Eh | |||
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1323.95248295; Eh | |||
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) SQ-Me_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-311G(D,P) | -1324.57632863; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.93415064; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) SQ-Me_(5-OH) | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1323.56238728; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) SQ-Me_(6-OH) | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1323.55800629; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7192751; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -230.7128892; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -837.4772594; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -837.789036; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Singlet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) | -264.5947576; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 17-1,4-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -230.6069151; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 18-1,3-Phenyl_Dianion | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -230.6118992; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 19-1,4-Diphosphorin | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.2852678; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -837.6646639; Eh | |||
 | 26-Mar-2023 | /GROUP_B/Triplet 9H+-Pyrazine_H+ | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) | -264.4853656; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Singlet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9842999; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Singlet 21 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -2250.2715247; Eh | |||
 | 26-Mar-2023 | /GROUP_C/Triplet 20 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UCAM-B3LYP | 6-311+G(D,P) LANL2DZ GENECP | -1907.9798986; Eh |