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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-23-ts-c5-c6/3l-phdavephos-23-ts-c5-c6-opt 3l-phdavephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2315.54456254; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn04-ts-c1-c2/3e-pcy3-6cn04-ts-c1-c2-opt 3e_pcy3_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.79081319; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-06-c2-h2o/3h-ptbu3-06-c2-h2o-opt 3h-ptbu3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.20899865; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-22-c5/3j-iprjohnphos-22-c5-opt 3j-iprjohnphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.06666743; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-71-ts-t4ob-t4-6mps/3y-me4tbuxphos-71-ts-t4ob-t4-6mps-orcasp 3y-me4tbuxphos-71-ts-t4ob-t4-6mps-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2617.78131268; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-21-t4/9a-cbujohnphos-21-t4-opt 9a-cbujohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1780.00587960; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-50-cl-ref/3m-cyjohnphos-50-cl-ref-orcasp 3m-cyjohnphos-50-cl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2821.38165389; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-19-t3/3d-pcpt3-19-t3-orcasp 3d-pcpt3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.44071466; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-opt 3t_tbujohnphos_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.79671086; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-46-ub-ref/3t-tbujohnphos-46-ub-ref-opt 3t-tbujohnphos-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2794.63902341; Eh |
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