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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | /Endo_Nm TS-15 | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.9381505; Eh | ||||
22-Nov-2022 | /Endo_Nm 4a(-) | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -3047.4754135; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc_tpssh_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP/GEN | -1651.0841395; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_tpssh_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP | -1650.89717823; Eh | ||||
17-May-2024 | /thermal/Fe1Mn4/a3 a3-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10264.6446122; Eh | ||||
17-May-2024 | /thermal/Fe4Mn1/c2 c2-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10602.7477661; Eh | ||||
17-May-2024 | /thermal/Fe4Mn1/c1 c1-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10602.7216521; Eh | ||||
18-May-2024 | /electro-Sn/Fe1Mn4/S1-1A S1-1A-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10264.5057261; Eh | ||||
18-May-2024 | /electro-Sn/Fe1Mn4/S0 S0-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10264.6446122; Eh | ||||
18-May-2024 | /electro-Sn/Fe0Mn5/S4 S4-tpssh | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UTPSSh | DEF2TZVP | -10151.2513617; Eh |
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