Browsing by Author Tantillo, Dean
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Aug-2023 | 4doublet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81166105; Eh | ||||
1-Dec-2022 | A_Lup20cat_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.69444216; Eh | ||||
1-Dec-2022 | ACts_Lup20catShiftTS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.67045153; Eh | ||||
1-Dec-2022 | ACtsIRCF_Lup20catShiftTSircF_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -1248.68847142; Eh | ||||
1-Dec-2022 | ACtsIRCR_Lup20catShiftTSircR_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -1248.69254223; Eh | ||||
17-Aug-2023 | aDoublet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81766554; Eh | ||||
17-Aug-2023 | aDoubletOther_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -2406.82123865; Eh | ||||
31-May-2021 | AltPath1_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-31+G(D,P) | - | ||||
31-May-2021 | AltPath2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-31+G(D,P) | - | ||||
31-May-2021 | AltPath3_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-31+G(D,P) | - | ||||
31-May-2021 | AltPath3altConformer_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-31+G(D,P) | - | ||||
17-Aug-2023 | aQuartet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81789256; Eh | ||||
1-Dec-2022 | BHts_PrePrePreamrynCat12MeShiftTSsecond_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.69388512; Eh | ||||
1-Dec-2022 | C_Lup20catShiftTSircFmin_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.72058411; Eh | ||||
7-Mar-2022 | cation_A | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.514493539; Eh | ||||
7-Mar-2022 | cation_B | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.521341802; Eh | ||||
7-Mar-2022 | cation_B_alt_conformer | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.523551382; Eh | ||||
7-Mar-2022 | cation_C | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.495379694; Eh | ||||
7-Mar-2022 | cation_D | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.509930056; Eh | ||||
7-Mar-2022 | cation_E | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.510341464; Eh |