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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.79969429; eV | |||
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/CO2 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -257.80163780; eV | |||
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/CO2 sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -258.50242812; eV | |||
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/COOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.21909781; eV | |||
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -261.22063791; eV | |||
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/COOH sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -261.23061968; eV | |||
![]() | 25-Apr-2024 | /Ag/111/K_3_H2O/COOH sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -261.98970921; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_1/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -253.78639258; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_1/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.39876779; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_1/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -264.87176767; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_1/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -241.84392476; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -252.45618589; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -260.82719172; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -263.57767245; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_6/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -240.72640613; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -251.90011195; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -260.15816403; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -263.03386604; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -240.14556894; eV | |||
![]() | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_1/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -251.42405667; eV |