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 | |||
 | 23-Apr-2024 | BiobAgain2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -808.249365304; Eh | |||
 | 23-Apr-2024 | Biocplus_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -808.293093009; Eh | |||
 | 23-Apr-2024 | BiocplusTS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -808.240333337; Eh | |||
 | 23-Apr-2024 | BiocplusTSscan_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -808.289494820; Eh | |||
 | 23-Apr-2024 | BiocplusTSscanEXTRATS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -808.263284556; Eh | |||
 | 23-Apr-2024 | BiocplusTSscanMIN_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -808.289911210; Eh | |||
 | 23-Apr-2024 | BioD1_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -586.287144597; Eh |