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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-11-c4/3q-ruphos-11-c4-orcasp 3q-ruphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.91932174; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-00-lpdoh2/3y-me4tbuxphos-00-lpdoh2-opt 3y-me4tbuxphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3814.67056538; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-opt 3t_tbujohnphos_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.66422301; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-24-t5/3m-cyjohnphos-24-t5-opt 3m-cyjohnphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.05225571; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-03-c1/9e-pcbu3-03-c1-opt 9e-pcbu3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.21362128; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2380.41628728; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-40-ts-t2-p1/9f-pcpr3-40-ts-t2-p1-orcasp 9f-pcpr3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2222.74132817; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-04-ts-c1-c2/3g-ptbu2cy-04-ts-c1-c2-orcasp 3g-ptbu2cy-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.24166611; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-49-t-ref/3t-tbujohnphos-49-t-ref-orcasp 3t-tbujohnphos-49-t-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1395.69847028; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-orcasp 3h_ptbu3_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.65427913; Eh |
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