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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -345.453217531; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -559.180059683; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/m062x NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -213.710110806; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -482.766459664; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/m062x Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -76.4034997987; Eh | |||
![]() | 24-Feb-2020 | /SupportingStructures/Benchmark/m062x TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -559.108836365; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Cat/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1179.3427483; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Cat Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1179.32377137; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Int2_l Int2_l | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G** | -1690.43098369; Eh | |||
![]() | 30-Jan-2019 | /Gas_Opt/M06_2X/Int2_l/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1690.4942457; Eh |
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