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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-opt 3e_pcy3_6ome03_c1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2000.03715760; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6cn20-ts-t3-t4/3e-pcy3-6cn20-ts-t3-t4-orcasp 3e_pcy3_6cn20_ts_t3_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1799.95644874; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-69-t4-boh3/3x-tbubrettphos-69-t4-boh3-orcasp 3x-tbubrettphos-69-t4-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2613.35683993; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-orcasp 3t_tbujohnphos_6omee05_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.17076586; Eh
8-Nov-2025
/3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-orcasp 3m_cyjohnphos_20_ts_t3_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1934.73080802; Eh
26-Jan-2025
/3i-pad3/3i-pad3-25-ts-t5-t6/3i-pad3-25-ts-t5-t6-orcasp 3i-pad3-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2422.90791631; Eh
26-Jan-2025
/3r-xphos/3r-xphos-36-ts-rxt-yb/3r-xphos-36-ts-rxt-yb-orcasp 3r-xphos-36-ts-rxt-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2539.25085777; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-39-t2-lig/3t-tbujohnphos-39-t2-lig-opt 3t-tbujohnphos-39-t2-lig-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3076.13711635; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-13-t1/3j-iprjohnphos-13-t1-opt 3j-iprjohnphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.72261274; Eh
5-May-2025
/3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-orcasp 3e_pcy3_6ome17_ts_t2_t3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2074.13151412; Eh
Results 4961-4970 of 5927 (Search time: 0.008 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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