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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Jul-2022 | /fe_c6h12/doublet feoh-c6h11-or-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7684.4814764; Eh | ||||
25-Jul-2022 | /ru_c6h12/quartet ruoh-c6h11-or-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6515.588326; Eh | ||||
25-Jul-2022 | /fe_ch4/quartet feoh-ch3-or-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.0195444; Eh | ||||
25-Jul-2022 | /fe_ch4/sextet feoh-ch3-6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7489.0169575; Eh | ||||
25-Jul-2022 | /ru_ch4/quartet ru-ch3oh-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6320.1913231; Eh | ||||
25-Jul-2022 | /cr cr_8 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.2870875; Eh | ||||
25-Jul-2022 | /fe_c6h12/sextet feo-c6h12-haa-6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7684.4339939; Eh | ||||
25-Jul-2022 | /ru_c6h12/doublet ruo-cpcm_c6h12-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -6279.6602118; Eh | ||||
25-Jul-2022 | /fe_c6h12/quartet feo-c6h12-4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7684.4983007; Eh | ||||
25-Jul-2022 | /fe_c6h12/doublet feoh-c6h11-2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7684.4905404; Eh |
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