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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Sep-2024 | /B3LYP/W W11O40-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W11O40-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W11O40-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W12O40-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W12O40-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W12O40-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W12O42-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W12O42-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W12O42-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 4-Sep-2023 | b3lyp_NBO_H4 | GarcĂa-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1140.0974033; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 1 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1740.99750973; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -615.810870096; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1509.30203560; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1588.61959699; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2904.39024100; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations 7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2752.01733165; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations alkyne | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -308.494717503; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations Allylacetate | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -345.910038240; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations c1 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.80421985; Eh | |||
![]() | 13-Jul-2018 | /B3LYPD3_calculations c10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1471.84615333; Eh |