Browsing by Author Jesus, Jover
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Dec-2024 | /C_S HSPr | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -517.408003331; Eh | |||
![]() | 24-Oct-2024 | /C_S HSPr | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -517.408003331; Eh | |||
![]() | 24-Oct-2024 | /C_S HSPr | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -517.408003331; Eh | |||
![]() | 18-Dec-2024 | /C_S I0 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3523.54566077; Eh | |||
![]() | 24-Oct-2024 | /C_S I0 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3523.54566077; Eh | |||
![]() | 24-Oct-2024 | /C_S I0 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3523.54566077; Eh | |||
![]() | 18-Dec-2024 | /C_S I1 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3535.99651227; Eh | |||
![]() | 24-Oct-2024 | /C_S I1 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3535.99651227; Eh | |||
![]() | 24-Oct-2024 | /C_S I1 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3535.99651227; Eh | |||
![]() | 18-Dec-2024 | /C_S I2 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3536.00434062; Eh | |||
![]() | 24-Oct-2024 | /C_S I2 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3536.00434062; Eh | |||
![]() | 24-Oct-2024 | /C_S I2 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3536.00434062; Eh | |||
![]() | 18-Dec-2024 | /C_S I3 | Jesus, Jover | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4960.63875884; Eh | |||
![]() | 24-Oct-2024 | /C_S I3 | Jesus, Jover | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4960.63875884; Eh | |||
![]() | 24-Oct-2024 | /C_S I3 | Jesus, Jover | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4960.63875884; Eh | |||
![]() | 18-Dec-2024 | /C_S I4 | Jesus, Jover | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4960.63774776; Eh | |||
![]() | 24-Oct-2024 | /C_S I4 | Jesus, Jover | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4960.63774776; Eh | |||
![]() | 24-Oct-2024 | /C_S I4 | Jesus, Jover | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4960.63774776; Eh | |||
![]() | 18-Dec-2024 | /C_S I5 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3959.94344794; Eh | |||
![]() | 24-Oct-2024 | /C_S I5 | Jesus, Jover | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | TZVP | -3959.94344794; Eh |