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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2026 | 1u_R_H.log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D,P) | -1905.36572593; Eh | |||
 | 13-Apr-2026 | 1z_R_NO2.log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D,P) | -2109.79559739; Eh | |||
 | 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 | |||
 | 27-Sep-2024 | AzoDyoSnTSbutwH_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -930.838532309; Eh | |||
 | 27-Sep-2024 | AzoDyoZnReact_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -4631.96586241; Eh | |||
 | 27-Sep-2024 | AzoDyoZnTSb_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -4631.92451605; Eh | |||
 | 27-Sep-2024 | AzoDyoZnTSbIRCfMIN_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -4631.99620279; Eh | |||
 | 27-Sep-2024 | AzoDyoZnTSbIRCfMINwH_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -930.875442991; Eh | |||
 | 27-Sep-2024 | AzoDyoZnTSbIRCrMIN_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -4631.93388279; Eh |