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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Oct-2022 | /intermediates G15 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.68775951; Eh | ||||
12-Oct-2022 | /intermediates G9 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2TZVP | -4612.69942223; Eh | ||||
12-Oct-2022 | /intermediates G12 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2TZVP | -4612.69130190; Eh | ||||
12-Oct-2022 | /transition_states TS_G41_G15 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | RPBEPBE | DEF2SVP DEF2TZVP | -4612.66916564; Eh | ||||
12-Oct-2022 | /transition_states TS_G9_G0 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2TZVP | -4612.69820071; Eh | ||||
12-Oct-2022 | /intermediates_pcm G41_PCM | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP | -4612.9151158; Eh | ||||
12-Oct-2022 | /intermediates_pcm G75_PCM | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP | -4612.8909777; Eh | ||||
12-Oct-2022 | /intermediates_pcm G15_PCM | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP | -4612.92525727; Eh | ||||
12-Oct-2022 | /intermediates_pcm G12_PCM | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP | -4612.9262911; Eh | ||||
12-Oct-2022 | /intermediates_pcm G9_PCM | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP | -4612.9359687; Eh |
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