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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2025 | /A2/A2-sp A2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -654.45568067957902; Eh | |||
 | 17-Dec-2025 | /A1/A1-sp A1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -346.74309624975399; Eh | |||
 | 17-Dec-2025 | /A3/A3-opt A3_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -966.47144455461591; Eh | |||
 | 17-Dec-2025 | /A1/A1-opt A1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -348.29285528640213; Eh | |||
 | 17-Dec-2025 | /A2/A2-opt A2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -657.38225106960533; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-17-ts-t2-t3/3x-tbubrettphos-17-ts-t2-t3-opt 3x-tbubrettphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.17570713; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-12-ts-rxt-t1/3u-tbumephos-12-ts-rxt-t1-opt 3u-tbumephos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.38936927; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m-cyjohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72550319; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-opt 3g-ptbu2cy-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.44627038; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-43-t3-lig/3t-tbujohnphos-43-t3-lig-opt 3t-tbujohnphos-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2900.38212235; Eh |
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