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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-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 | /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 | /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 | /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 | /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 | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-08-c3-boh3/9b-cptjohnphos-08-c3-boh3-opt 9b-cptjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.61531557; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-37-yb/3s-brettphos-37-yb-orcasp 3s-brettphos-37-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.71729265; Eh | |||
 | 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 | /A3/A3-sp A3_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.16426355866361; Eh |
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