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Showing results 244200 to 244219 of 318479 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Sep-2021fragRS2OHeq_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.079706899; Eh
thumbnail.jpeg3-Sep-2021fragSR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.788800875; Eh
thumbnail.jpeg3-Sep-2021fragSR2OHax_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.090314983; Eh
thumbnail.jpeg3-Sep-2021fragSR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.789553820; Eh
thumbnail.jpeg3-Sep-2021fragSR2OHeq_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.088186984; Eh
thumbnail.jpeg3-Sep-2021fragSS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.784472117; Eh
thumbnail.jpeg3-Sep-2021fragSS2OHax_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.083523658; Eh
thumbnail.jpeg3-Sep-2021fragSS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-803.787632625; Eh
thumbnail.jpeg3-Sep-2021fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freqVan der Kamp, MarcGaussian; 09; ES64L-G09RevD.01Single point StructureRMP2-FC6-31+G(D,P)-799.087030492; Eh
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--352.88554226; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--354.19921891; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--353.14569500; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--353.98862484; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-onlyFrequenciesDFT--812.59855038; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-onlyFrequenciesDFT--811.82429309; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-onlyFrequenciesDFT--791.83208252; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--372.36368075; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--373.65097937; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--355.01128832; eV
Login required20-Feb-2024freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complexFrequenciesDFT--351.38673878; eV
Showing results 244200 to 244219 of 318479 < previous   next >