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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee04-ts-ec1-ec2/3e-pcy3-6omee04-ts-ec1-ec2-orcasp 3e_pcy3_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.72644353; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-44-ts-t3-p1/9c-etjohnphos-44-ts-t3-p1-orcasp 9c-etjohnphos-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2583.90373011; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-16-t2-h2o/3j-iprjohnphos-16-t2-h2o-orcasp 3j-iprjohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.97915562; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-25-ts-t5-t6/3a-pph3-25-ts-t5-t6-orcasp 3a-pph3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.21377825; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-99-lig/3e-pcy3-99-lig-orcasp 3e-pcy3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1044.51073339; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome17-ts-t2-t3/3t-tbujohnphos-6ome17-ts-t2-t3-opt 3t_tbujohnphos_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.78405614; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-29-ts-xa-t3/3w-tbuxphos-29-ts-xa-t3-opt 3w-tbuxphos-29-ts-xa-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.51846466; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-20-ts-t3-t4/3i-pad3-20-ts-t3-t4-opt 3i-pad3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.60980141; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-00-lpdoh2/3n-cymephos-00-lpdoh2-opt 3n-cymephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3182.25981698; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-13-t1/9a-cbujohnphos-13-t1-opt 9a-cbujohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.74049760; Eh |
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