Browsing by Subject Redox chemistry
Showing results 1 to 9 of 9
| 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 | |||
 | 7-Jan-2023 | /vac-PBE_6-311g(d,p) IQ-Me_anion_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1322.97065748; Eh | |||
 | 7-Jan-2023 | /vac-PBE_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.89103709; Eh |