Browsing by Author Ser, Cher Tian
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2025 | /ethylbenzene/ethylbenzene-opt ethylbenzene_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -310.28141763555163; Eh | |||
 | 17-Dec-2025 | /ethylbenzene/ethylbenzene-sp ethylbenzene_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -308.88279807651890; Eh | |||
 | 17-Dec-2025 | /isopropylbenzene/isopropylbenzene-opt isopropylbenzene_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -349.51839191249661; Eh | |||
 | 17-Dec-2025 | /isopropylbenzene/isopropylbenzene-sp isopropylbenzene_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -347.92906635630681; Eh | |||
 | 17-Dec-2025 | /PFPS-tetramer-1/PFPS-tetramer-1-opt PFPS_tetramer_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2011.17919306029444; Eh | |||
 | 17-Dec-2025 | /PFPS-tetramer-1/PFPS-tetramer-1-sp PFPS_tetramer_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -2004.33366497949373; Eh | |||
 | 17-Dec-2025 | /PFPS-tetramer-2/PFPS-tetramer-2-opt PFPS_tetramer_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2011.15861815919516; Eh | |||
 | 17-Dec-2025 | /PFPS-tetramer-2/PFPS-tetramer-2-sp PFPS_tetramer_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -2004.31604455025627; Eh | |||
 | 17-Dec-2025 | /PS-tetramer/PS-tetramer-opt PS_tetramer_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1276.77628710804038; Eh | |||
 | 17-Dec-2025 | /PS-tetramer/PS-tetramer-sp PS_tetramer_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1271.05086392678550; Eh | |||
 | 17-Dec-2025 | /Rp1/Rp1-opt Rp1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -348.84932012620487; Eh | |||
 | 17-Dec-2025 | /Rp1/Rp1-sp Rp1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -347.30028849216188; Eh | |||
 | 17-Dec-2025 | /Rp2/Rp2-opt Rp2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -657.94072603879226; Eh | |||
 | 17-Dec-2025 | /Rp2/Rp2-sp Rp2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -655.00776862748330; Eh | |||
 | 17-Dec-2025 | /Rp3/Rp3-opt Rp3_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -967.02324045723878; Eh | |||
 | 17-Dec-2025 | /Rp3/Rp3-sp Rp3_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.72207961302320; Eh | |||
 | 17-Dec-2025 | /Rsb1/Rsb1-opt Rsb1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -309.63812677331237; Eh | |||
 | 17-Dec-2025 | /Rsb1/Rsb1-sp Rsb1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -308.28323170931958; Eh | |||
 | 17-Dec-2025 | /Rsb2/Rsb2-opt Rsb2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -618.72575875853499; Eh | |||
 | 17-Dec-2025 | /Rsb2/Rsb2-sp Rsb2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -615.99328314993818; Eh |