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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome10-ts-c3-c4/3t-tbujohnphos-6ome10-ts-c3-c4-orcasp 3t_tbujohnphos_6ome10_ts_c3_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1894.56613195; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn08-c3-boh3/3t-tbujohnphos-6cn08-c3-boh3-orcasp 3t_tbujohnphos_6cn08_c3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.33847171; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-90-ts-hc1-hc2/3e-pcy3-90-ts-hc1-hc2-orcasp 3e-pcy3-90-ts-hc1-hc2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2192.06438167; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-14-ts-t1-t2/3e-pcy3-14-ts-t1-t2-orcasp 3e-pcy3-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1883.63249417; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-05-c2/3h-ptbu3-05-c2-orcasp 3h-ptbu3-05-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1652.11435678; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn17-ts-t2-t3/3t-tbujohnphos-6cn17-ts-t2-t3-opt 3t_tbujohnphos_6cn17_ts_t2_t3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.54851591; Eh
26-Jan-2025
/3g-ptbu2cy/3g-ptbu2cy-23-ts-c5-c6/3g-ptbu2cy-23-ts-c5-c6-opt 3g-ptbu2cy-23-ts-c5-c6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1807.45269238; Eh
26-Jan-2025
/3o-davephos/3o-davephos-25-ts-t5-t6/3o-davephos-25-ts-t5-t6-opt 3o-davephos-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2322.74581978; Eh
26-Jan-2025
/3g-ptbu2cy/3g-ptbu2cy-11-c4/3g-ptbu2cy-11-c4-opt 3g-ptbu2cy-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1555.41311272; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome14-ts-t1-t2/3m-cyjohnphos-6ome14-ts-t1-t2-orcasp 3m_cyjohnphos_6ome14_ts_t1_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2224.62587913; Eh
Results 3721-3730 of 5927 (Search time: 0.005 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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