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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9g-pet3/9g-pet3-04-ts-c1-c2/9g-pet3-04-ts-c1-c2-orcasp 9g-pet3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.03772133; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd3oac6/base-reactants-pd3oac6-orcasp base-reactants-pd3oac6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1750.09027317; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-24-t5/3i-pad3-24-t5-orcasp 3i-pad3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.94118265; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-10-ts-c3-c4/3y-me4tbuxphos-10-ts-c3-c4-opt 3y-me4tbuxphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.41244688; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-23-ts-c5-c6/3s-brettphos-23-ts-c5-c6-opt 3s-brettphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.76844349; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-56-oh-ref/3e-pcy3-56-oh-ref-opt 3e-pcy3-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1400.57491992; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-21-t4/3j-iprjohnphos-21-t4-opt 3j-iprjohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1703.98771639; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-09-c3/3t-tbujohnphos-09-c3-opt 3t-tbujohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.45702368; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-22-c5/3o-davephos-22-c5-opt 3o-davephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.78580199; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn14-ts-t1-t2/3t-tbujohnphos-6cn14-ts-t1-t2-orcasp 3t_tbujohnphos_6cn14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.02176026; Eh |
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